#------------------------------------------------------------------------------ #$Date: 2021-04-26 21:28:36 +0300 (Mon, 26 Apr 2021) $ #$Revision: 264551 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300457.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300457 loop_ _publ_author_name 'Nogueira, I. C.' 'Cavalcante, L. S.' 'Pereira, P. F. S.' 'de Jesus, M. M.' 'Rivas Mercury, J. M.' 'Batista, N. C.' 'Li, M. Siu' 'Longo, E.' _publ_section_title ; Rietveld refinement, morphology and optical properties of (Ba~1{-~x}Sr~x~)MoO~4~ crystals ; _journal_coeditor_code aj5215 _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 1434 _journal_page_last 1446 _journal_paper_doi 10.1107/S0021889813020335 _journal_volume 46 _journal_year 2013 _chemical_compound_source Scheelite _chemical_formula_analytical 'Ba0.41 Sr0.59 Mo O4' _chemical_formula_moiety 'Ba0.41 Sr0.59 O4 Mo1' _chemical_formula_structural 'Ba0.41 Sr0.59 (MoO4)' _chemical_formula_sum 'Ba0.41 Mo O4 Sr0.59' _chemical_formula_weight 267.86 _chemical_melting_point 1761 _chemical_name_common 'Barium strontium molybdate' _space_group_IT_number 88 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _audit_creation_date 2012-10-01T00:00 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-10-01T00:00 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.50729(9) _cell_length_b 5.50729 _cell_length_c 12.4789(4) _cell_measurement_temperature 298 _cell_volume 378.488(14) _computing_data_collection Jade _computing_data_reduction Jade _computing_structure_refinement GSAS _computing_structure_solution xx _diffrn_ambient_temperature 298 _diffrn_detector scintillation _diffrn_detector_type scintillation _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_radiation_monochromator Jade _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _diffrn_source Cu _diffrn_source_target Cu _diffrn_source_type Copper _exptl_absorpt_correction_T_max 0.98579 _exptl_absorpt_correction_T_min 0.63469 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.68532E-01 0.90624E-01 Correction is refined. ; _exptl_crystal_density_diffrn 4.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 276 _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_char_particle_morphology irregular _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 110.0 _pd_meas_2theta_range_min 10.0 _pd_meas_number_of_points 5001 _pd_meas_scan_method disp _pd_phase_name 'from C:/BSMO_dip_cp/Ba0.50_dip_cp/BaMoO4.cif' _pd_prep_cool_rate 1 _pd_prep_pressure 100 _pd_prep_temperature 298 _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 110.0 _pd_proc_2theta_range_min 10.0 _pd_proc_info_data_reduction Jade _pd_proc_info_datetime 2012-10-01T00:00:51 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 11 terms. Shifted Chebyshev function of 1st kind 1: 138.847 2: -41.3540 3: 48.4253 4: -23.0435 5: 26.7642 6: -6.69454 7: 11.7230 8: -6.70952 9: 5.36933 10: -7.97504 11: 9.20943 ; _pd_proc_ls_peak_cutoff 0.00030 _pd_proc_ls_profile_function ; CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_number_of_points 5001 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.72 _refine_ls_goodness_of_fit_ref 1.37 _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0609 _refine_ls_R_factor_gt 0.0485 _refine_ls_R_Fsqd_factor 0.03355 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _refine_ls_wR_factor_gt 0.0835 _reflns_d_resolution_high 0.946 _reflns_d_resolution_low 5.038 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min 0 _reflns_limit_l_max 13 _reflns_limit_l_min 0 _reflns_number_total 238 _cod_data_source_file aj5215sup3.cif _cod_data_source_block BA050_DIP_CP_publ _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64 times). Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius Removed the _chemical_name_systematic data item since it had an incorrect value 'xx'. Antanas Vaitkus, 2021-04-26 ; _cod_original_cell_volume 378.486(14) _cod_original_sg_symbol_Hall -I4ad _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 2300457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ba Ba1 0.0 0.25 0.625 0.40845 Uiso 0.01691 4 Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.02176 4 O O1 0.22856 0.12659 0.05165 1.0 Uiso 0.0271 16 Sr Sr1 0.0 0.25 0.625 0.59155 Uiso 0.01484 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ba 1.634 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363 51.7460 3.02902 International_Tables_Vol_C Mo 4.0 0.000 0.000 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888 0.0000 0.0000 0.34494 International_Tables_Vol_C O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 International_Tables_Vol_C Sr 2.366 0.000 0.000 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193 -0.0138 41.4025 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 'Cu K\a' 1 1.544300 0.500 'Cu K\a' 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ba1 Ba1 Ba1 82.8670(22) 2_455 2_555 n Ba1 Ba1 Ba1 124.2002(13) 2_455 4_444 n Ba1 Ba1 Ba1 124.2002(13) 2_455 4_454 n Ba1 Ba1 O1 128.09720(20) 2_455 3_555 n Ba1 Ba1 O1 40.1056(10) 2_455 4_455 n Ba1 Ba1 O1 104.6387(15) 2_455 -2_555 n Ba1 Ba1 O1 103.9671(21) 2_455 -3_445 n Ba1 Ba1 O1 83.5922(13) 2_455 101_455 n Ba1 Ba1 O1 64.0477(17) 2_455 102_334 n Ba1 Ba1 O1 163.9699(4) 2_455 -101_444 n Ba1 Ba1 O1 40.7015 2_455 -104_445 n Ba1 Ba1 Sr1 0.0 2_455 2_455 n Ba1 Ba1 Sr1 82.8670(22) 2_455 2_555 n Ba1 Ba1 Sr1 124.2002(13) 2_455 4_444 n Ba1 Ba1 Sr1 124.2002(13) 2_455 4_454 n O1 Ba1 O1 145.26199(30) 3_555 4_455 n O1 Ba1 O1 96.5232(4) 3_555 -2_555 n O1 Ba1 O1 140.6051(14) 3_555 101_455 n O1 Ba1 O1 96.5232(4) 3_555 -104_445 n O1 Ba1 O1 67.6143(6) 4_455 -2_555 n O1 Ba1 O1 80.8071(9) 4_455 -104_445 n O1 Ba1 O1 96.5232(4) -2_555 101_455 n O1 Ba1 O1 140.6051(14) -2_555 -104_445 n O1 Ba1 O1 96.5232(4) 101_455 -104_445 n O1 Ba1 Sr1 128.09720(20) 3_555 2_455 n O1 Ba1 Sr1 83.5922(13) 3_555 2_555 n O1 Ba1 Sr1 163.9699(4) -3_656 2_555 n Ba1 Sr1 O1 128.09720(20) 4_454 -104_445 n Ba1 Sr1 Sr1 124.2002(13) 4_454 2_455 n Ba1 Sr1 Sr1 124.2002(13) 4_454 2_555 n Ba1 Sr1 Sr1 82.8670(22) 4_454 4_444 n Ba1 Sr1 Sr1 0.0 4_454 4_454 n Ba1 Sr1 O1 103.9671(21) 4_454 4_455 n Ba1 Sr1 O1 83.5922(13) 4_454 -2_555 n Ba1 Sr1 O1 40.7015 4_454 101_455 n O1 Sr1 Sr1 163.9699(4) -3_656 2_555 n O1 Sr1 O1 145.26199(30) 3_555 4_455 n O1 Sr1 O1 96.5232(4) 3_555 -2_555 n O1 Sr1 O1 140.6051(14) 3_555 101_455 n O1 Sr1 O1 96.5232(4) 3_555 -104_445 n O1 Sr1 O1 67.6143(6) 4_455 -2_555 n O1 Sr1 O1 80.8071(9) 4_455 -104_445 n O1 Sr1 O1 96.5232(4) -2_555 101_455 n O1 Sr1 O1 140.6051(14) -2_555 -104_445 n O1 Sr1 O1 96.5232(4) 101_455 -104_445 n O1 Sr1 Sr1 64.0477(17) 102_545 2_455 n O1 Sr1 Sr1 40.1056(10) 102_545 2_555 n O1 Sr1 Sr1 103.9671(21) 102_545 4_444 n O1 Sr1 Sr1 163.9699(4) 102_545 4_454 n O1 Sr1 O1 145.26199(30) -101_444 -104_445 n O1 Sr1 Sr1 163.9699(4) -101_655 2_455 n O1 Sr1 Sr1 103.9671(21) -101_655 2_555 n O1 Sr1 Sr1 64.0477(17) -101_655 4_444 n O1 Sr1 Sr1 40.1056(10) -101_655 4_454 n O1 Sr1 Sr1 40.7015 -104_656 2_455 n O1 Sr1 Sr1 104.6387(15) -104_656 2_555 n O1 Sr1 Sr1 83.5922(13) -104_656 4_444 n O1 Sr1 Sr1 128.09720(20) -104_656 4_454 n Sr1 Sr1 Sr1 82.8670(22) 2_455 2_555 n Sr1 Sr1 Sr1 124.2002(13) 2_455 4_444 n Sr1 Sr1 Sr1 124.2002(13) 2_455 4_454 n Sr1 Sr1 Sr1 124.2002(13) 2_555 4_444 n Sr1 Sr1 Sr1 124.2002(13) 2_555 4_454 n Sr1 Sr1 Sr1 82.8670(22) 4_444 4_454 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 Ba1 4.16115(9) 2_455 n Ba1 Ba1 4.16115(9) 2_555 n Ba1 Ba1 4.16115(9) 4_444 n Ba1 Ba1 4.16115(9) 4_454 n Ba1 Mo1 3.89424(6) 3_455 n Ba1 Mo1 3.89424(6) 3_465 n Ba1 Mo1 3.89424(6) 3_555 n Ba1 Mo1 3.89424(6) 3_565 n Ba1 O1 2.71548(4) 3_555 n Ba1 O1 2.74887(6) 4_455 n Ba1 O1 2.71548(4) -2_555 n Ba1 O1 2.74887(6) -3_455 n Ba1 O1 2.71548(4) 101_455 n Ba1 O1 2.74887(6) 102_545 n Ba1 O1 2.74887(6) -101_444 n Ba1 O1 2.71548(4) -104_334 n Ba1 Sr1 4.16115(9) 2_555 n Mo1 Ba1 3.89424(6) 3_554 n Mo1 O1 1.698250(30) 1_555 n Mo1 O1 1.698250(30) -4_555 n Mo1 O1 1.698250(30) 103_555 n Mo1 Sr1 3.89424(6) 3_454 n O1 Ba1 2.74887(6) 2_554 n O1 Ba1 2.71548(4) 3_554 n O1 Mo1 1.698250(30) 1_555 n O1 Sr1 2.74887(6) 2_554 n O1 Sr1 2.71548(4) 3_554 n Sr1 Ba1 4.16115(9) 4_444 n Sr1 O1 2.71548(4) 3_555 n Sr1 O1 2.74887(6) 4_455 n Sr1 O1 2.71548(4) -2_555 n Sr1 O1 2.74887(6) -3_455 n Sr1 O1 2.71548(4) 101_455 n Sr1 O1 2.74887(6) 102_545 n Sr1 O1 2.74887(6) -101_444 n Sr1 O1 2.71548(4) -104_334 n Sr1 Sr1 4.16115(9) 2_455 n Sr1 Sr1 4.16115(9) 2_555 n Sr1 Sr1 4.16115(9) 4_444 n Sr1 Sr1 4.16115(9) 4_454 n loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 327.0 0.003058 326.11490 326.11655 297.0 0.003367 324.64035 324.64197 306.0 0.003268 323.17688 323.17844 284.0 0.00352 321.72427 321.72583 323.0 0.003096 320.28259 320.28412 307.0 0.003257 318.85181 318.85318 297.0 0.003367 317.43176 317.43314 293.0 0.003413 316.02228 316.02365 277.0 0.00361 314.62354 314.62485 284.0 0.00352 313.23538 313.23663 294.0 0.003401 311.85773 311.85892 299.0 0.003344 310.49045 310.49155 310.0 0.003226 309.13361 309.13474 301.0 0.003322 307.78702 307.78809 275.0 0.00364 306.45074 306.45178 294.0 0.003401 305.12463 305.12561 312.0 0.003205 303.80872 303.80960 287.0 0.003484 302.50275 302.50366 316.0 0.003165 301.20688 301.20776 278.0 0.00360 299.92096 299.92175 292.0 0.003425 298.64487 298.64572 279.0 0.00358 297.37866 297.37939 270.0 0.00370 296.12219 296.12292 287.0 0.003484 294.87546 294.87610 306.0 0.003268 293.63837 293.63895 242.0 0.00413 292.41080 292.41138 271.0 0.00369 291.19281 291.19333 293.0 0.003413 289.98428 289.98483 289.0 0.003460 288.78519 288.78564 278.0 0.00360 287.59546 287.59592 238.0 0.00420 286.41498 286.41544 289.0 0.003460 285.24384 285.24411 291.0 0.003436 284.08182 284.08209 284.0 0.00352 282.92889 282.92920 270.0 0.00370 281.78503 281.78528 259.0 0.00386 280.65027 280.65045 260.0 0.00385 279.52435 279.52457 256.0 0.00391 278.40744 278.40765 289.0 0.003460 277.29932 277.29944 271.0 0.00369 276.19998 276.20010 258.0 0.00388 275.10944 275.10941 255.0 0.00392 274.02756 274.02762 274.0 0.00365 272.95422 272.95416 258.0 0.00388 271.88956 271.88950 250.0 0.00400 270.83334 270.83328 285.0 0.00351 269.78561 269.78555 260.0 0.00385 268.74628 268.74619 277.0 0.00361 267.71530 267.71518 259.0 0.00386 266.69257 266.69244 244.0 0.00410 265.67825 265.67804 230.0 0.00435 264.67200 264.67175 254.0 0.00394 263.67392 263.67368 263.0 0.00380 262.68402 262.68375 243.0 0.00412 261.70203 261.70172 261.0 0.00383 260.72812 260.72775 267.0 0.00375 259.76205 259.76166 267.0 0.00375 258.80396 258.80365 267.0 0.00375 257.85367 257.85324 263.0 0.00380 256.91122 256.91080 262.0 0.00382 255.97644 255.97592 271.0 0.00369 255.04935 255.04892 268.0 0.00373 254.12990 254.12939 236.0 0.00424 253.21808 253.21753 272.0 0.00368 252.31381 252.31323 244.0 0.00410 251.41693 251.41637 260.0 0.00385 250.52748 250.52692 281.0 0.00356 249.64557 249.64490 232.0 0.00431 248.77089 248.77017 205.0 0.00488 247.90352 247.90285 220.0 0.00455 247.04338 247.04263 261.0 0.00383 246.19044 246.18971 252.0 0.00397 245.34467 245.34392 256.0 0.00391 244.50603 244.50523 229.0 0.00437 243.67438 243.67352 245.0 0.00408 242.84972 242.84892 222.0 0.00450 242.03206 242.03127 237.0 0.00422 241.22128 241.22044 244.0 0.00410 240.41742 240.41656 243.0 0.00412 239.62035 239.61949 254.0 0.00394 238.83009 238.82918 257.0 0.00389 238.04654 238.04564 281.0 0.00356 237.26968 237.26877 243.0 0.00412 236.49945 236.49850 239.0 0.00418 235.73581 235.73488 216.0 0.00463 234.97873 234.97777 225.0 0.00444 234.22818 234.22719 223.0 0.00448 233.48404 233.48302 248.0 0.00403 232.74638 232.74533 240.0 0.00417 232.01506 232.01401 273.0 0.00366 231.29007 231.28900 230.0 0.00435 230.57135 230.57028 231.0 0.00433 229.85889 229.85783 214.0 0.00467 229.15262 229.15154 269.0 0.00372 228.45255 228.45142 234.0 0.00427 227.75851 227.75739 214.0 0.00467 227.07065 227.06947 204.0 0.00490 226.38876 226.38759 220.0 0.00455 225.71286 225.71170 254.0 0.00394 225.04294 225.04175 243.0 0.00412 224.37894 224.37772 231.0 0.00433 223.72070 223.71950 223.0 0.00448 223.06837 223.06714 235.0 0.00426 222.42184 222.42055 239.0 0.00418 221.78096 221.77971 193.0 0.00518 221.14586 221.14461 230.0 0.00435 220.51640 220.51511 215.0 0.00465 219.89258 219.89128 238.0 0.00420 219.27431 219.27298 249.0 0.00402 218.66162 218.66028 235.0 0.00426 218.05434 218.05305 223.0 0.00448 217.45264 217.45131 231.0 0.00433 216.85629 216.85497 237.0 0.00422 216.26541 216.26401 226.0 0.00442 215.67978 215.67845 205.0 0.00488 215.09953 215.09814 224.0 0.00446 214.52451 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310.84219 280.0 0.00357 119.47969 312.25629 328.0 0.003049 119.52466 313.68695 327.0 0.003058 119.56984 315.13773 324.0 0.003086 119.61528 316.61203 306.0 0.003268 119.66090 318.11240 331.0 0.003021 119.70680 319.64078 316.0 0.003165 119.75292 321.19815 328.0 0.003049 119.79929 322.78452 346.0 0.002890 119.84591 324.39948 367.0 0.002725 119.89278 326.04108 302.0 0.003311 119.93992 327.70700 376.0 0.002660 119.98732 328.82822 334.0 0.002994 120.03501 330.53442 334.0 0.002994 120.08295 332.38251 325.0 0.003077 120.13119 334.10480 326.0 0.003067 120.17968 335.82495 333.0 0.003003 120.22849 337.53510 346.0 0.002890 120.27759 339.22702 402.0 0.002488 120.32697 340.89221 337.0 0.002967 120.37669 342.52158 383.0 0.002611 120.42672 344.10574 338.0 0.002959 120.47706 345.63553 346.0 0.002890 120.52771 347.10162 367.0 0.002725 120.57870 348.49545 361.0 0.002770 120.63000 349.80838 362.0 0.002762 120.68166 351.03244 350.0 0.002857 120.73367 352.16101 403.0 0.002481 120.78602 353.18723 360.0 0.002778 120.83872 354.10657 371.0 0.002695 120.89178 354.91449 371.0 0.002695 120.94524 355.61765 392.0 0.002551 120.99903 356.19543 370.0 0.002703 121.05322 356.65683 372.0 0.002688 121.10781 357.00226 374.0 0.002674 121.16275 357.23364 380.0 0.002632 121.21812 357.35333 374.0 0.002674 121.27387 357.36560 370.0 0.002703 121.33008 357.27457 387.0 0.002584 121.38666 357.08609 369.0 0.002710 121.44368 356.80606 377.0 0.002653 121.50111 356.44122 364.0 0.002747 121.55899 355.99872 370.0 0.002703 121.61732 355.48621 354.0 0.002825 121.67608 354.91003 387.0 0.002584 121.73531 354.28195 381.0 0.002625 121.79498 353.60910 346.0 0.002890 121.85514 352.90002 375.0 0.002667 121.91576 352.16382 346.0 0.002890 121.97689 351.40979 342.0 0.002924 122.03848 350.64716 382.0 0.002618 122.10056 349.88544 352.0 0.002841 122.16317 349.13416 337.0 0.002967 122.22626 348.40744 356.0 0.002809 122.28990 347.70486 353.0 0.002833 122.35403 347.04080 332.0 0.003012 122.41873 346.42392 364.0 0.002747 122.48396 345.85828 361.0 0.002770 122.54969 345.36176 368.0 0.002717 122.61604 344.93710 332.0 0.003012 122.68290 344.59171 377.0 0.002653 122.75034 344.33148 370.0 0.002703 122.81837 344.16376 339.0 0.002950 122.88699 344.09329 338.0 0.002959 122.95616 344.12396 384.0 0.002604 123.02599 344.25925 355.0 0.002817 123.09635 344.50162 366.0 0.002732 123.16740 344.85229 357.0 0.002801 123.23903 345.31174 367.0 0.002725 123.31129 345.87912 366.0 0.002732 123.38421 346.55231 356.0 0.002809 123.45777 347.32819 376.0 0.002660 123.53198 348.20251 324.0 0.003086 123.60685 349.16971 381.0 0.002625 123.68242 350.22043 341.0 0.002933 123.75863 351.35147 398.0 0.002513 123.83553 352.55096 387.0 0.002584 123.91315 353.80856 365.0 0.002740 123.99147 355.11227 350.0 0.002857 124.07052 356.44955 372.0 0.002688 124.15025 357.80649 349.0 0.002865 124.23078 359.16797 405.0 0.002469 124.31201 360.51865 350.0 0.002857 124.39394 361.84207 365.0 0.002740 124.47669 363.12164 369.0 0.002710 124.56020 364.33997 371.0 0.002695 124.64452 365.48026 390.0 0.002564 124.72955 366.52545 359.0 0.002786 124.81545 367.45895 424.0 0.002358 124.90211 368.26501 382.0 0.002618 124.98963 368.92902 376.0 0.002660 125.07793 369.43701 380.0 0.002632 125.16708 369.77673 377.0 0.002653 125.25706 369.93750 372.0 0.002688 125.34791 369.91019 384.0 0.002604 125.43962 369.68741 362.0 0.002762 125.53220 369.26367 353.0 0.002833 125.62568 368.63510 361.0 0.002770 125.72003 368.30148 383.0 0.002611 125.81529 367.26117 329.0 0.003040 125.91145 366.01416 351.0 0.002849 126.00854 364.70346 389.0 0.002571 126.10661 363.05167 375.0 0.002667 126.20554 361.20309 403.0 0.002481 126.30552 359.16269 366.0 0.002732 126.40636 356.93619 349.0 0.002865 126.50829 354.53021 352.0 0.002841 126.61110 351.95111 371.0 0.002695 126.71495 349.20651 363.0 0.002755 126.81981 346.30383 349.0 0.002865 126.92570 343.24973 306.0 0.003268 127.03262 340.05551 346.0 0.002890 127.14056 336.72824 332.0 0.003012 127.24958 333.27737 363.0 0.002755 127.35963 329.71210 359.0 0.002786 127.47080 326.04257 344.0 0.002907 127.58302 322.27881 289.0 0.003460 127.69630 318.43152 341.0 0.002933 127.81077 314.51163 325.0 0.003077 127.92629 310.53000 340.0 0.002941 128.04305 306.75262 288.0 0.003472 128.16083 302.68231 303.0 0.003300 128.27988 298.58398 310.0 0.003226 128.39998 294.53983 305.0 0.003279 128.52136 290.41824 324.0 0.003086 128.64389 286.30054 281.0 0.00356 128.76759 282.19690 303.0 0.003300 128.89258 278.11609 289.0 0.003460 129.01874 274.06863 273.0 0.00366 129.14619 270.06232 270.0 0.00370 129.27486 266.10486 282.0 0.00355 129.40483 262.20370 267.0 0.00375 129.53604 258.36542 265.0 0.00377 129.66852 254.60669 257.0 0.00389 129.80238 250.91199 246.0 0.00407 129.93748 247.29619 252.0 0.00397 130.07402 243.76396 257.0 0.00389 130.21182 240.31873 239.0 0.00418 130.35098 236.96388 245.0 0.00408 130.49155 233.70169 244.0 0.00410 130.63351 230.53467 234.0 0.00427 130.77681 227.46416 212.0 0.00472 130.92154 224.49179 196.0 0.00510 131.06775 221.61836 235.0 0.00426 131.21530 218.84433 240.0 0.00417 131.36440 216.16980 227.0 0.00441 131.51492 213.59361 239.0 0.00418 131.66698 211.11784 231.0 0.00433 131.82047 208.74046 220.0 0.00455 131.97552 206.46056 215.0 0.00465 132.13202 204.27713 214.0 0.00467 132.29007 202.18884 234.0 0.00427 132.44975 200.19420 193.0 0.00518 132.61095 198.29153 215.0 0.00465 132.77374 196.47910 223.0 0.00448 132.93811 194.75496 195.0 0.00513 133.10413 193.12262 185.0 0.00541 133.27174 191.56905 200.0 0.00500 133.44096 190.09761 224.0 0.00446 133.61191 188.70601 211.0 0.00474 133.78450 187.39188 214.0 0.00467 133.95880 186.15302 180.0 0.00556 134.13478 184.98691 207.0 0.00483 134.31253 183.89076 193.0 0.00518 134.49191 182.86314 177.0 0.00565 134.67316 181.90131 171.0 0.00585 134.85609 181.00273 182.0 0.00549 135.04082 180.16545 188.0 0.00532 135.22739 179.38638 187.0 0.00535 135.41571 178.66345 187.0 0.00535 135.60594 177.99446 168.0 0.00595 135.79796 177.37720 170.0 0.00588 135.99190 176.80936 190.0 0.00526 136.18767 176.28870 157.0 0.00637 136.38536 175.81320 178.0 0.00562 136.58495 175.38062 157.0 0.00637 136.78642 174.98906 182.0 0.00549 136.98993 174.63654 167.0 0.00599 137.19536 174.32086 172.0 0.00581 137.40283 174.04041 166.0 0.00602 137.61221 173.79308 192.0 0.00521 137.82370 173.57736 191.0 0.00524 138.03714 173.39120 180.0 0.00556 138.25262 173.23312 143.0 0.00699 138.47028 173.10159 158.0 0.00633 138.68996 172.99484 176.0 0.00568 138.91179 172.91158 174.0 0.00575 139.13568 172.85017 189.0 0.00529 139.36176 172.80943 173.0 0.00578 139.58997 172.78804 151.0 0.00662 139.82042 172.78500 166.0 0.00602 140.05298 172.79875 172.0 0.00581 140.28775 172.82851 177.0 0.00565 140.52486 172.87340 174.0 0.00575 140.76414 172.93246 196.0 0.00510 141.00578 173.00502 176.0 0.00568 141.24963 173.09029 159.0 0.00629 141.49585 173.18773 175.0 0.00571 141.74435 173.29678 170.0 0.00588 141.99527 173.41730 141.0 0.00709 142.24849 173.54865 149.0 0.00671 142.50406 173.69058 174.0 0.00575 142.76215 173.84302 176.0 0.00568 143.02257 174.00580 167.0 0.00599 143.28554 174.17888 186.0 0.00538 143.55090 174.36203 165.0 0.00606 143.81885 174.55554 194.0 0.00515 144.08919 174.75929 139.0 0.00719 144.36208 174.97348 166.0 0.00602 144.63762 175.20361 181.0 0.00552 144.91562 175.43919 149.0 0.00671 145.19632 175.68602 160.0 0.00625 145.47955 175.94409 156.0 0.00641 145.76549 176.21405 172.0 0.00581 146.05399 176.49603 173.0 0.00578 146.34529 176.79074 130.0 0.00769 146.63916 177.09850 161.0 0.00621 146.93579 177.41998 173.0 0.00578 147.23523 177.75589 173.0 0.00578 147.53735 178.10667 159.0 0.00629 147.84235 178.47356 179.0 0.00559 148.15005 178.85701 160.0 0.00625 148.46069 179.25809 196.0 0.00510 148.77411 179.67770 173.0 0.00578 149.09047 180.11710 173.0 0.00578 149.40965 180.57713 160.0 0.00625 149.73172 181.05925 187.0 0.00535 150.05690 181.56476 172.0 0.00581 150.38487 182.09499 184.0 0.00543 150.71599 182.65149 210.0 0.00476 151.04999 183.23569 162.0 0.00617 151.38716 183.84953 196.0 0.00510 151.72728 184.49701 188.0 0.00532 152.07045 185.17520 202.0 0.00495 152.41689 185.88866 189.0 0.00529 152.76633 186.63927 203.0 0.00493 153.11900 187.42955 181.0 0.00552 153.47476 188.26166 161.0 0.00621 153.83386 189.13835 182.0 0.00549 154.19606 190.06197 206.0 0.00485 154.56168 191.03560 223.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing 0 1 1 1 o -22.924 41.264 180.00 5.03843 0 1 1 2 o -31.645 41.264 180.00 5.03843 0 1 3 1 o 223.669 201.959 180.00 3.31924 0 1 3 2 o 215.961 201.959 180.00 3.31924 1 1 2 1 o 82360.48 81680.39 180.00 3.30359 1 1 2 2 o 82421.60 81680.39 180.00 3.30359 0 0 4 1 o 61733.43 60578.11 180.00 3.11972 0 0 4 2 o 61600.08 60578.11 180.00 3.11972 0 2 0 1 o 48338.88 47922.96 180.00 2.75364 0 2 0 2 o 47909.80 47922.96 180.00 2.75364 0 2 2 1 o 1296.781 1280.192 180.00 2.51921 0 2 2 2 o 1250.563 1280.192 180.00 2.51921 1 1 4 1 o 3232.265 3486.252 180.00 2.43477 1 1 4 2 o 3299.937 3486.252 180.00 2.43477 2 1 1 1 o 3530.348 3620.967 0.00 2.41632 1 2 1 1 o 278.893 288.621 180.00 2.41632 1 2 1 2 o 278.510 288.621 180.00 2.41632 2 1 1 2 o 3526.781 3620.967 0.00 2.41632 0 1 5 1 o 1819.532 1653.305 180.00 2.27324 0 1 5 2 o 1727.011 1653.305 180.00 2.27324 1 2 3 1 o 3170.391 3584.447 180.00 2.11929 2 1 3 1 o 27.279 32.062 0.00 2.11929 2 1 3 2 o 27.185 32.062 0.00 2.11929 1 2 3 2 o 3162.206 3584.447 180.00 2.11929 0 2 4 1 o 60893.83 60275.63 0.00 2.06447 0 2 4 2 o 61157.73 60275.63 0.00 2.06447 2 2 0 1 o 52608.59 51830.28 180.00 1.94712 2 2 0 2 o 53337.84 51830.28 180.00 1.94712 2 2 2 1 o 215.918 187.962 180.00 1.85872 2 2 2 2 o 208.777 187.962 180.00 1.85872 1 1 6 1 o 47019.71 46515.58 0.00 1.83456 1 1 6 2 o 46827.41 46515.58 0.00 1.83456 0 3 1 1 o 833.465 815.357 180.00 1.81621 0 3 1 2 o 857.088 815.357 180.00 1.81621 1 2 5 1 o 284.890 313.887 0.00 1.75305 2 1 5 1 o 9.084 12.639 0.00 1.75305 1 2 5 2 o 280.503 313.887 0.00 1.75305 2 1 5 2 o 8.546 12.639 0.00 1.75305 0 1 7 1 o 822.155 766.027 180.00 1.69605 0 1 7 2 o 827.467 766.027 180.00 1.69605 0 3 3 1 o 382.650 374.847 180.00 1.67948 1 3 2 1 o 51725.53 51035.80 0.00 1.67744 3 1 2 1 o 32765.912 32330.734 180.00 1.67744 0 3 3 2 o 379.992 374.847 180.00 1.67948 3 1 2 2 o 32753.053 32330.734 180.00 1.67744 1 3 2 2 o 51705.14 51035.80 0.00 1.67744 0 2 6 1 o 102.388 98.926 0.00 1.65962 0 2 6 2 o 102.821 98.926 0.00 1.65962 2 2 4 1 o 44463.29 42958.79 0.00 1.65180 2 2 4 2 o 44847.72 42958.79 0.00 1.65180 0 0 8 1 o 22575.031 24347.723 0.00 1.55986 0 0 8 2 o 22127.959 24347.723 0.00 1.55986 1 3 4 1 o 24.030 37.751 0.00 1.52066 3 1 4 1 o 4.168 6.548 0.00 1.52066 3 1 4 2 o 3.908 6.548 0.00 1.52066 1 3 4 2 o 22.534 37.751 0.00 1.52066 3 2 1 1 o 460.271 717.050 0.00 1.51613 2 3 1 1 o 160.765 312.450 0.00 1.51613 3 2 1 2 o 424.983 717.050 0.00 1.51613 2 3 1 2 o 139.919 312.450 0.00 1.51613 0 3 5 1 o -42.759 33.953 180.00 1.47880 0 3 5 2 o -42.759 33.953 180.00 1.47880 1 1 8 1 o 126.561 251.498 180.00 1.44801 1 1 8 2 o 152.002 251.498 180.00 1.44801 1 2 7 1 o 49.898 75.949 0.00 1.44410 2 1 7 1 o 87.619 171.177 0.00 1.44410 2 1 7 2 o 99.160 171.177 0.00 1.44410 1 2 7 2 o 53.496 75.949 0.00 1.44410 3 2 3 1 o 77.141 107.292 0.00 1.43383 2 3 3 1 o 19.725 26.012 180.00 1.43383 2 3 3 2 o 22.684 26.012 180.00 1.43383 3 2 3 2 o 91.329 107.292 0.00 1.43383 2 2 6 1 o 14.201 17.458 0.00 1.42142 2 2 6 2 o 13.201 17.458 0.00 1.42142 0 4 0 1 o 31833.078 31300.184 0.00 1.37682 0 4 0 2 o 31765.469 31300.184 0.00 1.37682 0 2 8 1 o 37892.42 37397.70 180.00 1.35722 0 2 8 2 o 38392.13 37397.70 180.00 1.35722 0 1 9 1 o 80.178 77.119 0.00 1.34458 0 4 2 1 o 857.369 817.862 180.00 1.34448 0 1 9 2 o 79.885 77.119 0.00 1.34458 0 4 2 2 o 841.773 817.862 180.00 1.34448 3 1 6 1 o 43076.80 42347.40 0.00 1.33525 1 3 6 1 o 25177.973 24754.094 180.00 1.33525 3 1 6 2 o 43575.05 42347.40 0.00 1.33525 1 3 6 2 o 25467.502 24754.094 180.00 1.33525 1 4 1 1 o 27.984 26.028 180.00 1.32813 4 1 1 1 o 124.069 117.693 0.00 1.32813 4 1 1 2 o 132.247 117.693 0.00 1.32813 1 4 1 2 o 30.494 26.028 180.00 1.32813 2 3 5 1 o 667.277 574.168 0.00 1.30282 3 2 5 1 o 403.471 347.702 180.00 1.30282 2 3 5 2 o 630.395 574.168 0.00 1.30282 3 2 5 2 o 381.380 347.702 180.00 1.30282 0 3 7 1 o 30.663 19.634 180.00 1.27890 0 3 7 2 o 27.472 19.634 180.00 1.27890 4 1 3 1 o 16.696 15.241 0.00 1.27175 1 4 3 1 o 36.186 32.176 180.00 1.27175 3 3 2 1 o 30824.643 29834.344 0.00 1.27087 1 4 3 2 o 34.040 32.176 180.00 1.27175 4 1 3 2 o 15.917 15.241 0.00 1.27175 3 3 2 2 o 30212.393 29834.344 0.00 1.27087 0 4 4 1 o 28519.723 27645.451 180.00 1.25961 0 4 4 2 o 28996.074 27645.451 180.00 1.25961 2 4 0 1 o 37177.86 34816.664 0.00 1.23147 4 2 0 1 o 30652.033 28709.531 180.00 1.23147 2 4 0 2 o 36337.74 34816.664 0.00 1.23147 4 2 0 2 o 29960.881 28709.531 180.00 1.23147 2 2 8 1 o 26418.223 25797.557 180.00 1.21738 2 2 8 2 o 26347.664 25797.557 180.00 1.21738 1 2 9 1 o 783.891 760.733 0.00 1.20824 2 1 9 1 o 19.415 17.744 180.00 1.20824 2 4 2 1 o 32.373 31.079 0.00 1.20816 4 2 2 1 o 345.187 331.384 0.00 1.20816 2 1 9 2 o 19.519 17.744 180.00 1.20824 1 2 9 2 o 785.339 760.733 0.00 1.20824 4 2 2 2 o 352.030 331.384 0.00 1.20816 2 4 2 2 o 33.015 31.079 0.00 1.20816 3 3 4 1 o 403.689 400.754 180.00 1.19847 3 3 4 2 o 386.061 400.754 180.00 1.19847 1 1 10 1 o 21872.219 24285.814 180.00 1.18836 1 1 10 2 o 21290.637 24285.814 180.00 1.18836 1 4 5 1 o 462.261 571.304 0.00 1.17766 4 1 5 1 o 141.586 174.351 180.00 1.17766 4 1 5 2 o 137.832 174.351 180.00 1.17766 1 4 5 2 o 449.767 571.304 0.00 1.17766 1 3 8 1 o 3.487 4.069 0.00 1.16193 3 1 8 1 o 0.605 0.706 0.00 1.16193 2 3 7 1 o 693.274 746.409 0.00 1.15991 3 2 7 1 o 30.331 33.206 0.00 1.15991 3 1 8 2 o 0.669 0.706 0.00 1.16193 1 3 8 2 o 3.855 4.069 0.00 1.16193 2 3 7 2 o 758.344 746.409 0.00 1.15991 3 2 7 2 o 33.851 33.206 0.00 1.15991 0 4 6 1 o 93.842 94.687 0.00 1.14805 0 4 6 2 o 91.747 94.687 0.00 1.14805 2 4 4 1 o 20048.682 20834.568 180.00 1.14545 4 2 4 1 o 21174.268 22004.836 0.00 1.14545 2 4 4 2 o 20149.801 20834.568 180.00 1.14545 4 2 4 2 o 21281.115 22004.836 0.00 1.14545 0 2 10 1 o 195.334 186.594 0.00 1.13662 0 2 10 2 o 198.512 186.594 0.00 1.13662 0 1 11 1 o 126.391 134.312 0.00 1.11111 0 1 11 2 o 128.808 134.312 0.00 1.11111 0 3 9 1 o 36.752 38.134 180.00 1.10641 0 3 9 2 o 36.367 38.134 180.00 1.10641 3 3 6 1 o 17678.563 18763.695 180.00 1.10120 3 3 6 2 o 17811.330 18763.695 180.00 1.10120 0 5 1 1 o 20.388 21.658 0.00 1.09719 4 3 1 1 o 60.023 63.282 180.00 1.09719 3 4 1 1 o 31.270 33.245 180.00 1.09719 4 3 1 2 o 62.958 63.282 180.00 1.09719 0 5 1 2 o 21.575 21.658 0.00 1.09719 3 4 1 2 o 33.048 33.245 180.00 1.09719 1 4 7 1 o 353.411 310.519 180.00 1.06895 4 1 7 1 o 119.673 105.022 180.00 1.06895 1 4 7 2 o 333.510 310.519 180.00 1.06895 4 1 7 2 o 112.875 105.022 180.00 1.06895 0 5 3 1 o 457.340 440.488 0.00 1.06476 3 4 3 1 o 196.410 191.733 0.00 1.06476 4 3 3 1 o 490.564 478.722 180.00 1.06476 1 5 2 1 o 17838.447 17281.348 180.00 1.06424 5 1 2 1 o 23010.643 22289.697 180.00 1.06424 3 4 3 2 o 195.666 191.733 0.00 1.06476 4 3 3 2 o 488.680 478.722 180.00 1.06476 0 5 3 2 o 455.054 440.488 0.00 1.06476 5 1 2 2 o 23074.051 22289.697 180.00 1.06424 1 5 2 2 o 17887.422 17281.348 180.00 1.06424 2 4 6 1 o 4.158 3.872 180.00 1.05965 4 2 6 1 o 44.339 41.284 180.00 1.05965 4 2 6 2 o 47.245 41.284 180.00 1.05965 2 4 6 2 o 4.431 3.872 180.00 1.05965 2 2 10 1 o 50.188 39.332 0.00 1.05063 2 2 10 2 o 50.217 39.332 0.00 1.05063 0 0 12 1 o 25858.652 22759.361 180.00 1.03991 0 0 12 2 o 25046.990 22759.361 180.00 1.03991 0 4 8 1 o 18805.547 17977.791 0.00 1.03224 1 2 11 1 o 30.989 26.951 0.00 1.03039 2 1 11 1 o 308.511 290.656 0.00 1.03039 0 4 8 2 o 19092.074 17977.791 0.00 1.03224 2 1 11 2 o 311.678 290.656 0.00 1.03039 1 2 11 2 o 31.705 26.951 0.00 1.03039 2 3 9 1 o 318.340 293.116 180.00 1.02664 3 2 9 1 o 7.369 4.620 180.00 1.02664 1 5 4 1 o 54.293 50.500 0.00 1.02063 5 1 4 1 o 22.567 20.991 180.00 1.02063 2 3 9 2 o 319.877 293.116 180.00 1.02664 3 2 9 2 o 7.537 4.620 180.00 1.02664 2 5 1 1 o 246.387 236.686 0.00 1.01926 5 2 1 1 o 6.756 5.393 180.00 1.01926 1 5 4 2 o 51.464 50.500 0.00 1.02063 5 1 4 2 o 21.392 20.991 180.00 1.02063 2 5 1 2 o 234.315 236.686 0.00 1.01926 5 2 1 2 o 5.060 5.393 180.00 1.01926 1 3 10 1 o 15997.281 16547.414 0.00 1.01437 3 1 10 1 o 16780.514 17357.957 180.00 1.01437 3 1 10 2 o 16431.605 17357.957 180.00 1.01437 1 3 10 2 o 15664.879 16547.414 0.00 1.01437 3 4 5 1 o 41.424 44.233 0.00 1.00769 0 5 5 1 o -0.405 0.649 180.00 1.00769 4 3 5 1 o 0.633 2.161 180.00 1.00769 1 1 12 1 o 95.888 104.206 0.00 1.00470 0 5 5 2 o -0.241 0.649 180.00 1.00769 3 4 5 2 o 42.049 44.233 0.00 1.00769 4 3 5 2 o 0.973 2.161 180.00 1.00769 1 1 12 2 o 93.059 104.206 0.00 1.00470 3 3 8 1 o 42.895 54.113 180.00 0.99778 3 3 8 2 o 37.720 54.113 180.00 0.99778 2 5 3 1 o -7.337 0.001 180.00 0.99310 5 2 3 1 o 21.233 37.001 180.00 0.99310 5 2 3 2 o 21.283 37.001 180.00 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