#------------------------------------------------------------------------------
#$Date: 2021-04-26 21:28:36 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300460.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_2300460
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 xx
_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 SrMoO4
_chemical_formula_moiety 'Sr O4 Mo'
_chemical_formula_structural 'Sr Mo O4'
_chemical_formula_sum 'Mo O4 Sr'
_chemical_formula_weight 247.56
_chemical_melting_point 1750
_chemical_name_common '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 2012-10-01T01:11
_audit_creation_method 'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T01:11 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 5.402647(22)
_cell_length_b 5.402647
_cell_length_c 12.04112(8)
_cell_measurement_temperature 298
_cell_volume 351.463(3)
_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 0.99348
_exptl_absorpt_correction_T_min 0.85274
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.34950 0.48499E-01
Correction is refined.
;
_exptl_crystal_density_diffrn 4.69
_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:/SMO_cop4s_1/SrMoO4.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 2012-10-01T01:11:11
_pd_proc_info_excluded_regions ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 13 terms.
Shifted Chebyshev function of 1st kind
1: 142.103 2: -81.2221 3: 32.7517 4: -6.58709
5: -1.34704 6: 5.14295 7: 2.15774 8: -11.0142
9: 7.91544 10: -8.03612 11: -4.31595 12: 12.5484
13: -8.95494
;
_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 1.52
_refine_ls_goodness_of_fit_ref 1.45
_refine_ls_matrix_type full
_refine_ls_number_parameters 22
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0483
_refine_ls_R_factor_gt 0.0462
_refine_ls_R_Fsqd_factor 0.02266
_refine_ls_shift/su_max 0.05
_refine_ls_shift/su_mean 0.02
_refine_ls_wR_factor_gt 0.0701
_reflns_d_resolution_high 0.942
_reflns_d_resolution_low 4.929
_reflns_limit_h_max 5
_reflns_limit_h_min 0
_reflns_limit_k_max 5
_reflns_limit_k_min 0
_reflns_limit_l_max 12
_reflns_limit_l_min 0
_reflns_number_total 217
_cod_data_source_file aj5215sup5.cif
_cod_data_source_block SMO_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 (15
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 (45
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 351.463(4)
_cod_original_sg_symbol_Hall -I4ad
_cod_original_sg_symbol_H-M 'I 41/a'
_cod_database_code 2300460
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
Sr Sr1 0.0 0.25 0.625 1.0 Uiso 0.009 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.00466 4
O O1 0.2318 0.11359 0.0463 1.0 Uiso 0.0184 16
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
Sr 4.0 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
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
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
Sr1 Sr1 Sr1 83.8075(5) 2_455 2_555 n
Sr1 Sr1 Sr1 123.63740(30) 2_455 4_444 n
Sr1 Sr1 O1 129.71320(10) 2_455 3_555 n
Sr1 Sr1 O1 39.46910(20) 2_455 4_455 n
Sr1 Sr1 O1 103.39670(30) 2_455 -2_555 n
Sr1 Sr1 O1 102.4775(4) 2_455 -3_445 n
Sr1 Sr1 O1 84.24650(30) 2_455 101_455 n
Sr1 Sr1 O1 39.6111 2_455 -104_445 n
Sr1 Sr1 Sr1 123.63740(30) 2_555 4_444 n
Sr1 Sr1 O1 39.6111 4_444 3_555 n
Sr1 Sr1 O1 162.37030(10) 4_444 4_455 n
Sr1 Sr1 O1 129.71320(10) 4_444 -2_555 n
Sr1 Sr1 O1 103.39670(30) 4_444 101_455 n
Sr1 Sr1 O1 103.39670(30) 4_454 3_555 n
Sr1 Sr1 O1 102.4775(4) 4_454 4_455 n
Sr1 Sr1 O1 84.24650(30) 4_454 -2_555 n
Sr1 Sr1 O1 66.6016(4) 4_454 -3_445 n
Sr1 Sr1 O1 39.6111 4_454 101_455 n
Sr1 Sr1 O1 39.46910(20) 4_454 -101_444 n
Sr1 Sr1 O1 129.71320(10) 4_454 -104_445 n
O1 Sr1 O1 148.58670(10) 3_555 4_455 n
O1 Sr1 O1 97.52560(10) 3_555 -2_555 n
O1 Sr1 O1 79.08020(20) 3_555 -3_445 n
O1 Sr1 O1 137.56641(30) 3_555 101_455 n
O1 Sr1 O1 73.4433(4) 3_555 102_334 n
O1 Sr1 O1 67.72630(10) 3_555 -101_444 n
O1 Sr1 O1 97.52560(10) 3_555 -104_445 n
O1 Sr1 O1 67.72630(10) 4_455 -2_555 n
O1 Sr1 O1 73.4433(4) 4_455 101_455 n
O1 Sr1 O1 128.08620(30) 4_455 -101_444 n
O1 Sr1 O1 79.08020(20) 4_455 -104_445 n
O1 Sr1 O1 97.52560(10) -2_555 101_455 n
O1 Sr1 O1 137.56650(30) -2_555 -104_445 n
O1 Sr1 O1 67.72630(10) -3_445 101_455 n
O1 Sr1 O1 128.08620(30) -3_445 102_334 n
O1 Sr1 O1 76.4854(4) -3_445 -101_444 n
O1 Sr1 O1 73.4433(4) -3_445 -104_445 n
O1 Sr1 O1 97.52560(10) 101_455 -104_445 n
O1 Mo1 O1 107.36020(20) 1_555 -4_555 n
O1 Mo1 O1 113.7811(4) 1_555 103_343 n
O1 Mo1 O1 107.36020(20) 1_555 -102_444 n
O1 Mo1 O1 107.36020(20) -4_555 103_343 n
Sr1 O1 Sr1 100.91980(20) 2_554 3_554 n
Sr1 O1 Mo1 135.07941(10) 2_554 1_555 n
Sr1 O1 Mo1 121.36690(30) 3_554 1_555 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
Sr1 O1 2.618420(10) 3_555 n
Sr1 O1 2.626290(10) 4_455 n
Sr1 O1 2.618420(10) -2_555 n
Sr1 O1 2.626290(10) -3_455 n
Sr1 O1 2.618420(10) 101_455 n
Sr1 O1 2.626290(10) 102_545 n
Sr1 O1 2.626290(10) -101_444 n
Sr1 O1 2.618420(10) -104_334 n
Mo1 O1 1.734770(10) 1_555 n
Mo1 O1 1.734770(10) -4_555 n
Mo1 O1 1.734770(10) 103_555 n
Mo1 O1 1.734770(10) -102_344 n
O1 Sr1 2.626290(10) 2_554 n
O1 Sr1 2.618420(10) 3_554 n
O1 Mo1 1.734770(10) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
266.0 0.00376 259.47815 259.54764
270.0 0.00370 260.00754 260.07553
287.0 0.003484 260.52124 260.58762
295.0 0.003390 261.01923 261.08417
308.0 0.003247 261.50195 261.56528
263.0 0.00380 261.96936 262.03125
310.0 0.003226 262.42166 262.48215
306.0 0.003268 262.85919 262.91821
262.0 0.00382 263.28210 263.33963
306.0 0.003268 263.69040 263.74658
286.0 0.003497 264.08438 264.13919
280.0 0.00357 264.46429 264.51770
276.0 0.00362 264.83011 264.88226
273.0 0.00366 265.18219 265.23300
273.0 0.00366 265.52063 265.57007
265.0 0.00377 265.84558 265.89383
279.0 0.00358 266.15723 266.20419
310.0 0.003226 266.45581 266.50150
250.0 0.00400 266.74139 266.78583
314.0 0.003185 267.01419 267.05737
280.0 0.00357 267.27432 267.31638
298.0 0.003356 267.52200 267.56287
287.0 0.003484 267.75732 267.79703
267.0 0.00375 267.98053 268.01907
303.0 0.003300 268.19180 268.22919
293.0 0.003413 268.39114 268.42743
273.0 0.00366 268.57886 268.61411
254.0 0.00394 268.75507 268.78918
269.0 0.00372 268.91977 268.95291
301.0 0.003322 269.07343 269.10544
282.0 0.00355 269.21588 269.24695
285.0 0.00351 269.34744 269.37750
271.0 0.00369 269.46832 269.49731
295.0 0.003390 269.57849 269.60657
276.0 0.00362 269.67822 269.70535
291.0 0.003436 269.76764 269.79373
277.0 0.00361 269.84680 269.87201
287.0 0.003484 269.91599 269.94028
275.0 0.00364 269.97519 269.99860
286.0 0.003497 270.02469 270.04718
262.0 0.00382 270.06458 270.08615
295.0 0.003390 270.09494 270.11566
237.0 0.00422 270.11597 270.13583
284.0 0.00352 270.12772 270.14679
260.0 0.00385 270.13043 270.14871
275.0 0.00364 270.12430 270.14172
288.0 0.003472 270.10919 270.12589
266.0 0.00376 270.08551 270.10138
287.0 0.003484 270.05322 270.06836
274.0 0.00365 270.01248 270.02692
214.0 0.00467 269.96359 269.97720
273.0 0.00366 269.90640 269.91937
246.0 0.00407 269.84125 269.85339
247.0 0.00405 269.76810 269.77963
288.0 0.003472 269.68719 269.69803
266.0 0.00376 269.59866 269.60876
261.0 0.00383 269.50250 269.51199
266.0 0.00376 269.39902 269.40781
271.0 0.00369 269.28812 269.29636
248.0 0.00403 269.17007 269.17764
260.0 0.00385 269.04501 269.05194
279.0 0.00358 268.91287 268.91925
243.0 0.00412 268.77399 268.77975
238.0 0.00420 268.62836 268.63358
239.0 0.00418 268.47610 268.48074
253.0 0.00395 268.31738 268.32147
269.0 0.00372 268.15225 268.15573
292.0 0.003425 267.98080 267.98383
240.0 0.00417 267.80325 267.80576
275.0 0.00364 267.61960 267.62158
243.0 0.00412 267.43002 267.43149
221.0 0.00452 267.23462 267.23557
270.0 0.00370 267.03345 267.03391
265.0 0.00377 266.82666 266.82669
273.0 0.00366 266.61432 266.61386
234.0 0.00427 266.39655 266.39566
261.0 0.00383 266.17343 266.17212
252.0 0.00397 265.94513 265.94339
258.0 0.00388 265.71173 265.70953
263.0 0.00380 265.47327 265.47067
266.0 0.00376 265.22989 265.22690
256.0 0.00391 264.98172 264.97830
247.0 0.00405 264.72876 264.72495
261.0 0.00383 264.47116 264.46704
244.0 0.00410 264.20908 264.20453
231.0 0.00433 263.94250 263.93762
261.0 0.00383 263.67157 263.66635
252.0 0.00397 263.39639 263.39084
259.0 0.00386 263.11703 263.11118
259.0 0.00386 262.83365 262.82742
248.0 0.00403 262.54617 262.53967
241.0 0.00415 262.25488 262.24805
241.0 0.00415 261.95972 261.95264
204.0 0.00490 261.66086 261.65347
266.0 0.00376 261.35834 261.35068
283.0 0.00353 261.05228 261.04431
240.0 0.00417 260.74274 260.73453
276.0 0.00362 260.42984 260.42136
264.0 0.00379 260.11359 260.10489
242.0 0.00413 259.79419 259.78522
241.0 0.00415 259.47156 259.46234
232.0 0.00431 259.14587 259.13647
251.0 0.00398 258.81726 258.80765
247.0 0.00405 258.48569 258.47586
257.0 0.00389 258.15140 258.14130
244.0 0.00410 257.81427 257.80405
265.0 0.00377 257.47449 257.46405
221.0 0.00452 257.13211 257.12146
239.0 0.00418 256.78723 256.77643
210.0 0.00476 256.43988 256.42889
232.0 0.00431 256.09018 256.07901
261.0 0.00383 255.73817 255.72687
246.0 0.00407 255.38396 255.37248
231.0 0.00433 255.02759 255.01595
235.0 0.00426 254.66908 254.65736
247.0 0.00405 254.30861 254.29672
247.0 0.00405 253.94620 253.93417
258.0 0.00388 253.58186 253.56972
252.0 0.00397 253.21574 253.20351
222.0 0.00450 252.84790 252.83554
254.0 0.00394 252.47838 252.46591
255.0 0.00392 252.10719 252.09460
218.0 0.00459 251.73453 251.72185
240.0 0.00417 251.36035 251.34755
227.0 0.00441 250.98479 250.97191
247.0 0.00405 250.60779 250.59488
265.0 0.00377 250.22955 250.21655
252.0 0.00397 249.85010 249.83702
234.0 0.00427 249.46945 249.45630
222.0 0.00450 249.08768 249.07451
219.0 0.00457 248.70486 248.69160
248.0 0.00403 248.32109 248.30779
238.0 0.00420 247.93633 247.92302
220.0 0.00455 247.55074 247.53734
224.0 0.00446 247.16428 247.15085
241.0 0.00415 246.77708 246.76369
253.0 0.00395 246.38919 246.37572
218.0 0.00459 246.00063 245.98717
228.0 0.00439 245.61147 245.59796
243.0 0.00412 245.22176 245.20830
242.0 0.00413 244.83154 244.81804
214.0 0.00467 244.44095 244.42741
255.0 0.00392 244.04990 244.03636
243.0 0.00412 243.65854 243.64500
211.0 0.00474 243.26688 243.25336
255.0 0.00392 242.87498 242.86148
230.0 0.00435 242.48291 242.46944
251.0 0.00398 242.09074 242.07726
240.0 0.00417 241.69844 241.68497
216.0 0.00463 241.30611 241.29268
213.0 0.00469 240.91373 240.90030
251.0 0.00398 240.52142 240.50806
208.0 0.00481 240.12924 240.11592
241.0 0.00415 239.73720 239.72392
245.0 0.00408 239.34535 239.33208
231.0 0.00433 238.95369 238.94049
239.0 0.00418 238.56235 238.54921
218.0 0.00459 238.17130 238.15822
222.0 0.00450 237.78062 237.76759
199.0 0.00503 237.39037 237.37738
230.0 0.00435 237.00055 236.98763
229.0 0.00437 236.61119 236.59833
237.0 0.00422 236.22235 236.20958
213.0 0.00469 235.83414 235.82138
224.0 0.00446 235.44650 235.43384
218.0 0.00459 235.05948 235.04689
235.0 0.00426 234.67316 234.66066
228.0 0.00439 234.28755 234.27513
229.0 0.00437 233.90271 233.89040
228.0 0.00439 233.51865 233.50641
233.0 0.00429 233.13544 233.12328
222.0 0.00450 232.75308 232.74100
229.0 0.00437 232.37163 232.35970
250.0 0.00400 231.99112 231.97925
203.0 0.00493 231.61160 231.59979
245.0 0.00408 231.23303 231.22136
219.0 0.00457 230.85555 230.84398
217.0 0.00461 230.47913 230.46767
231.0 0.00433 230.10378 230.09242
228.0 0.00439 229.72961 229.71835
244.0 0.00410 229.35658 229.34543
221.0 0.00452 228.98474 228.97374
237.0 0.00422 228.61420 228.60324
225.0 0.00444 228.24484 228.23401
237.0 0.00422 227.87682 227.86609
225.0 0.00444 227.51007 227.49947
238.0 0.00420 227.14470 227.13422
249.0 0.00402 226.78070 226.77032
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315.0 0.003175 118.40799 289.74374
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263.0 0.00380 93.74701 264.88153
259.0 0.00386 93.74791 275.12595
248.0 0.00403 93.74790 281.17673
226.0 0.00442 93.74695 282.31659
295.0 0.003390 93.74504 278.54092
271.0 0.00369 93.74215 270.57870
242.0 0.00413 93.73827 259.64246
239.0 0.00418 93.73338 247.08328
238.0 0.00420 93.72746 234.13097
226.0 0.00442 93.72051 221.77682
217.0 0.00461 93.71249 210.75723
207.0 0.00483 93.70339 201.57901
185.0 0.00541 93.69321 194.54977
162.0 0.00617 93.68192 189.80223
184.0 0.00543 93.66947 187.31233
195.0 0.00513 93.65588 186.91183
212.0 0.00472 93.64113 188.29767
177.0 0.00565 93.62518 191.03508
207.0 0.00483 93.60800 194.55826
194.0 0.00515 93.58963 198.16687
177.0 0.00565 93.57000 201.11263
196.0 0.00510 93.54910 202.63109
219.0 0.00457 93.52691 202.14806
184.0 0.00543 93.50341 199.42323
182.0 0.00549 93.47858 194.60425
183.0 0.00546 93.45241 188.13954
183.0 0.00546 93.42484 180.61055
157.0 0.00637 93.39592 172.58212
171.0 0.00585 93.36555 164.52106
170.0 0.00588 93.33379 156.77524
135.0 0.00741 93.30054 149.58350
138.0 0.00725 93.26582 143.09454
129.0 0.00775 93.22960 137.38458
119.0 0.00840 93.19185 132.47284
122.0 0.00820 93.15255 128.33453
124.0 0.00806 93.11169 124.91311
106.0 0.00943 93.06926 122.13210
123.0 0.00813 93.02518 119.90498
122.0 0.00820 92.97946 118.14348
106.0 0.00943 92.93209 116.76417
123.0 0.00813 92.88304 115.69231
115.0 0.00870 92.83227 114.86418
120.0 0.00833 92.77975 114.22739
101.0 0.00990 92.72549 113.74059
138.0 0.00725 92.66943 113.37183
96.0 0.01042 92.61156 113.09726
121.0 0.00826 92.55186 112.89924
126.0 0.00794 92.49029 112.76505
106.0 0.00943 92.42684 112.68556
110.0 0.00909 92.36143 112.65425
128.0 0.00781 92.29415 112.66644
104.0 0.00962 92.22485 112.71877
116.0 0.00862 92.15359 112.80901
108.0 0.00926 92.08027 112.93539
109.0 0.00917 92.00492 113.09692
112.0 0.00893 91.92749 113.29284
122.0 0.00820 91.84795 113.52290
134.0 0.00746 91.76627 113.78708
109.0 0.00917 91.68240 114.08574
130.0 0.00769 91.59638 114.41936
131.0 0.00763 91.50810 114.78887
113.0 0.00885 91.41759 115.19539
105.0 0.00952 91.32482 115.64022
137.0 0.00730 91.22968 116.12505
102.0 0.00980 91.13224 116.65187
125.0 0.00800 91.03240 117.22287
118.0 0.00847 90.93018 117.84071
108.0 0.00926 90.82549 118.50825
120.0 0.00833 90.71837 119.22890
129.0 0.00775 90.60871 120.00639
138.0 0.00725 90.49654 120.84496
118.0 0.00847 90.38183 121.74941
128.0 0.00781 90.26449 122.72508
136.0 0.00735 90.14453 123.77809
139.0 0.00719 90.02188 124.91520
111.0 0.00901 89.89658 126.14418
135.0 0.00741 89.76850 127.47368
135.0 0.00741 89.63767 128.91368
134.0 0.00746 89.50404 130.47536
141.0 0.00709 89.36760 132.17180
145.0 0.00690 89.22829 134.01791
138.0 0.00725 89.08603 136.03122
148.0 0.00676 88.94086 138.23274
132.0 0.00758 88.79269 140.64767
143.0 0.00699 88.64154 143.30765
134.0 0.00746 88.48729 146.25270
139.0 0.00719 88.33002 149.53516
175.0 0.00571 88.16959 153.22456
153.0 0.00654 88.00594 157.41463
154.0 0.00649 87.83917 162.23297
183.0 0.00546 87.66908 167.85179
188.0 0.00532 87.49580 174.50291
164.0 0.00610 87.31910 182.49191
192.0 0.00521 87.13912 192.21375
198.0 0.00505 86.95570 203.90286
197.0 0.00508 86.76888 218.68877
220.0 0.00455 86.57859 237.01529
210.0 0.00476 86.38470 259.67490
288.0 0.003472 86.18732 287.50919
312.0 0.003205 85.98628 321.35266
349.0 0.002865 85.78165 361.95914
446.0 0.002242 85.57327 409.90967
497.0 0.002012 85.36123 465.51181
660.0 0.001515 85.14533 528.68628
702.0 0.001425 84.92571 598.84497
834.0 0.001199 84.70222 674.74762
825.0 0.001212 84.47473 754.32819
947.0 0.001056 84.24337 834.50323
998.0 0.001002 84.00797 911.03638
1013.0 0.000987 83.76858 978.66095
982.0 0.001018 83.52501 1031.73584
957.0 0.001045 83.27742 1065.56421
942.0 0.001062 83.02564 1077.84363
887.0 0.001127 82.76955 1070.14978
956.0 0.001046 82.50926 1046.78516
960.0 0.001042 82.24458 1013.87219
958.0 0.001044 81.97560 977.61768
938.0 0.001066 81.70211 943.23425
909.0 0.001100 81.42427 914.49506
923.0 0.001083 81.14180 893.66870
902.0 . . .
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 642.283 509.284 180.00 4.92922
0 1 1 2 o 628.418 509.284 180.00 4.92922
1 1 2 1 o 69168.95 69409.96 180.00 3.22567
0 1 3 1 o 826.724 829.791 180.00 3.22189
1 1 2 2 o 69209.83 69409.96 180.00 3.22567
0 1 3 2 o 823.121 829.791 180.00 3.22189
0 0 4 1 o 46860.78 45140.39 180.00 3.01028
0 0 4 2 o 46395.27 45140.39 180.00 3.01028
0 2 0 1 o 37053.78 37251.41 180.00 2.70132
0 2 0 2 o 37174.86 37251.41 180.00 2.70132
0 2 2 1 o 1037.910 1019.781 180.00 2.46461
0 2 2 2 o 1058.235 1019.781 180.00 2.46461
2 1 1 1 o 1749.387 1716.853 0.00 2.36892
1 2 1 1 o 1453.510 1424.281 180.00 2.36892
1 1 4 1 o 3734.887 3727.127 180.00 2.36443
2 1 1 2 o 1718.936 1716.853 0.00 2.36892
1 2 1 2 o 1426.152 1424.281 180.00 2.36892
1 1 4 2 o 3605.825 3727.127 180.00 2.36443
0 1 5 1 o 391.703 393.436 180.00 2.19960
0 1 5 2 o 404.852 393.436 180.00 2.19960
2 1 3 1 o 373.830 357.931 180.00 2.07002
1 2 3 1 o 1661.349 1598.955 180.00 2.07002
1 2 3 2 o 1639.385 1598.955 180.00 2.07002
2 1 3 2 o 368.233 357.931 180.00 2.07002
0 2 4 1 o 60547.91 58526.41 0.00 2.01051
0 2 4 2 o 60836.96 58526.41 0.00 2.01051
2 2 0 1 o 54417.48 53091.15 180.00 1.91012
2 2 0 2 o 54012.40 53091.15 180.00 1.91012
2 2 2 1 o 96.129 154.114 180.00 1.82069
2 2 2 2 o 119.393 154.114 180.00 1.82069
1 1 6 1 o 43213.36 43591.78 0.00 1.77663
1 1 6 2 o 43571.25 43591.78 0.00 1.77663
0 3 1 1 o 85.701 87.518 180.00 1.78107
0 3 1 2 o 86.918 87.518 180.00 1.78107
1 2 5 1 o 907.487 899.570 0.00 1.70566
2 1 5 1 o 712.292 706.029 0.00 1.70566
1 2 5 2 o 945.767 899.570 0.00 1.70566
2 1 5 2 o 742.571 706.029 0.00 1.70566
1 3 2 1 o 48638.13 48488.59 0.00 1.64357
3 1 2 1 o 32715.590 32615.529 180.00 1.64357
0 3 3 1 o 10.525 10.479 180.00 1.64307
1 3 2 2 o 48608.86 48488.59 0.00 1.64357
3 1 2 2 o 32696.006 32615.529 180.00 1.64357
0 1 7 1 o 83.968 83.753 180.00 1.63909
0 3 3 2 o 10.525 10.479 180.00 1.64307
0 1 7 2 o 79.417 83.753 180.00 1.63909
2 2 4 1 o 41625.03 40117.94 0.00 1.61283
0 2 6 1 o 17.057 16.440 0.00 1.61094
2 2 4 2 o 42122.59 40117.94 0.00 1.61283
0 2 6 2 o 17.589 16.440 0.00 1.61094
0 0 8 1 o 24341.518 25900.535 0.00 1.50514
0 0 8 2 o 25436.316 25900.535 0.00 1.50514
3 2 1 1 o 41.681 44.921 0.00 1.48696
2 3 1 1 o 1441.809 1565.001 0.00 1.48696
1 3 4 1 o 1.263 1.382 180.00 1.48584
3 1 4 1 o 42.928 46.964 0.00 1.48584
2 3 1 2 o 1406.622 1565.001 0.00 1.48696
3 2 1 2 o 40.755 44.921 0.00 1.48696
3 1 4 2 o 41.543 46.964 0.00 1.48584
1 3 4 2 o 1.223 1.382 180.00 1.48584
0 3 5 1 o 725.830 917.096 180.00 1.44222
0 3 5 2 o 794.921 917.096 180.00 1.44222
3 2 3 1 o 1188.594 1199.669 0.00 1.40379
2 3 3 1 o 133.403 134.792 0.00 1.40379
2 1 7 1 o 884.337 851.538 0.00 1.40130
1 2 7 1 o 268.871 258.394 180.00 1.40130
1 1 8 1 o 646.104 614.638 180.00 1.40037
2 3 3 2 o 144.634 134.792 0.00 1.40379
3 2 3 2 o 1278.156 1199.669 0.00 1.40379
1 2 7 2 o 272.670 258.394 180.00 1.40130
2 1 7 2 o 896.227 851.538 0.00 1.40130
1 1 8 2 o 631.991 614.638 180.00 1.40037
2 2 6 1 o 0.074 3.020 0.00 1.38359
2 2 6 2 o 3.725 3.020 0.00 1.38359
0 4 0 1 o 31598.627 33144.848 0.00 1.35066
0 4 0 2 o 35043.113 33144.848 0.00 1.35066
0 2 8 1 o 36920.75 38388.01 180.00 1.31482
0 2 8 2 o 39411.20 38388.01 180.00 1.31482
0 4 2 1 o 898.643 1017.323 180.00 1.31790
0 4 2 2 o 979.891 1017.323 180.00 1.31790
0 1 9 1 o 209.307 200.380 180.00 1.29867
1 4 1 1 o 48.835 54.120 0.00 1.30264
4 1 1 1 o 188.748 206.122 180.00 1.30264
0 1 9 2 o 232.689 200.380 180.00 1.29867
3 1 6 1 o 43709.85 44087.81 0.00 1.30090
1 3 6 1 o 25538.066 25757.051 180.00 1.30090
4 1 1 2 o 211.452 206.122 180.00 1.30264
1 4 1 2 o 55.742 54.120 0.00 1.30264
1 3 6 2 o 27249.553 25757.051 180.00 1.30090
3 1 6 2 o 46663.95 44087.81 0.00 1.30090
2 3 5 1 o 254.000 115.951 0.00 1.27225
3 2 5 1 o 13.589 3.479 180.00 1.27225
2 3 5 2 o 247.289 115.951 0.00 1.27225
3 2 5 2 o 13.097 3.479 180.00 1.27225
3 3 2 1 o 32571.986 32266.154 0.00 1.24585
1 4 3 1 o 765.932 755.017 180.00 1.24564
4 1 3 1 o 126.311 124.322 180.00 1.24564
0 3 7 1 o 715.944 698.823 180.00 1.24390
3 3 2 2 o 33127.625 32266.154 0.00 1.24585
4 1 3 2 o 128.555 124.322 180.00 1.24564
1 4 3 2 o 778.253 755.017 180.00 1.24564
0 3 7 2 o 717.832 698.823 180.00 1.24390
0 4 4 1 o 28798.539 29908.461 180.00 1.23230
0 4 4 2 o 30007.342 29908.461 180.00 1.23230
2 4 0 1 o 37645.60 36485.96 0.00 1.20807
4 2 0 1 o 32606.465 31604.322 180.00 1.20807
4 2 0 2 o 32748.400 31604.322 180.00 1.20807
2 4 0 2 o 37809.83 36485.96 0.00 1.20807
2 2 8 1 o 26380.891 26963.268 180.00 1.18222
2 2 8 2 o 27048.232 26963.268 180.00 1.18222
2 4 2 1 o 59.052 64.597 0.00 1.18446
4 2 2 1 o 458.625 501.693 0.00 1.18446
4 2 2 2 o 487.920 501.693 0.00 1.18446
2 4 2 2 o 62.824 64.597 0.00 1.18446
3 3 4 1 o 274.310 247.537 180.00 1.17280
1 2 9 1 o 145.936 127.215 0.00 1.17044
2 1 9 1 o 476.249 408.076 180.00 1.17044
3 3 4 2 o 278.683 247.537 180.00 1.17280
2 1 9 2 o 447.293 408.076 180.00 1.17044
1 2 9 2 o 137.984 127.215 0.00 1.17044
1 4 5 1 o 17.188 21.256 0.00 1.15099
4 1 5 1 o 19.359 26.429 0.00 1.15099
1 1 10 1 o 26232.406 27058.102 180.00 1.14842
4 1 5 2 o 25.142 26.429 0.00 1.15099
1 4 5 2 o 20.515 21.256 0.00 1.15099
1 1 10 2 o 26823.527 27058.102 180.00 1.14842
2 3 7 1 o 118.505 113.668 0.00 1.12986
3 2 7 1 o 38.176 35.947 180.00 1.12986
3 1 8 1 o 12.050 11.805 0.00 1.12937
1 3 8 1 o 0.355 0.347 180.00 1.12937
3 2 7 2 o 32.732 35.947 180.00 1.12986
2 3 7 2 o 106.688 113.668 0.00 1.12986
1 3 8 2 o 0.324 0.347 180.00 1.12937
3 1 8 2 o 11.024 11.805 0.00 1.12937
2 4 4 1 o 24130.313 23632.006 180.00 1.12115
4 2 4 1 o 25595.213 25066.100 0.00 1.12115
0 4 6 1 o 25.365 25.179 0.00 1.12052
4 2 4 2 o 25214.439 25066.100 0.00 1.12115
2 4 4 2 o 23771.701 23632.006 180.00 1.12115
0 4 6 2 o 25.254 25.179 0.00 1.12052
0 2 10 1 o 244.528 147.813 0.00 1.09980
0 2 10 2 o 235.589 147.813 0.00 1.09980
3 4 1 1 o 251.905 242.495 0.00 1.07620
4 3 1 1 o 40.455 38.607 0.00 1.07620
3 3 6 1 o 22551.293 21838.820 180.00 1.07522
0 3 9 1 o 61.374 59.208 0.00 1.07396
3 4 1 2 o 251.074 242.495 0.00 1.07620
4 3 1 2 o 40.292 38.607 0.00 1.07620
0 1 11 1 o 117.321 113.250 180.00 1.07285
3 3 6 2 o 22401.131 21838.820 180.00 1.07522
0 5 1 1 o 245.076 235.149 180.00 1.07620
0 3 9 2 o 61.284 59.208 0.00 1.07396
0 1 11 2 o 119.860 113.250 180.00 1.07285
0 5 1 2 o 243.510 235.149 180.00 1.07620
1 5 2 1 o 20701.102 20405.994 180.00 1.04351
5 1 2 1 o 27953.895 27553.098 180.00 1.04351
4 3 3 1 o 1.881 1.801 180.00 1.04338
0 5 3 1 o 0.295 0.219 180.00 1.04338
3 4 3 1 o 1.136 1.061 0.00 1.04338
4 1 7 1 o 29.412 29.330 0.00 1.04236
1 4 7 1 o 0.534 0.518 0.00 1.04236
5 1 2 2 o 27383.672 27553.098 180.00 1.04351
1 5 2 2 o 20281.242 20405.994 180.00 1.04351
0 5 3 2 o 0.160 0.219 180.00 1.04338
4 3 3 2 o 1.753 1.801 180.00 1.04338
3 4 3 2 o 1.015 1.061 0.00 1.04338
4 1 7 2 o 28.939 29.330 0.00 1.04236
1 4 7 2 o 0.443 0.518 0.00 1.04236
4 2 6 1 o 14.583 13.413 180.00 1.03501
2 4 6 1 o 1.878 1.727 180.00 1.03501
2 4 6 2 o 2.609 1.727 180.00 1.03501
4 2 6 2 o 20.261 13.413 180.00 1.03501
2 2 10 1 o 26.947 32.644 0.00 1.01861
2 2 10 2 o 37.810 32.644 0.00 1.01861
0 0 12 1 o 29878.156 29286.873 180.00 1.00343
0 4 8 1 o 22149.520 21902.203 0.00 1.00525
0 0 12 2 o 29848.900 29286.873 180.00 1.00343
0 4 8 2 o 21974.264 21902.203 0.00 1.00525
5 2 1 1 o 460.339 437.728 180.00 0.99978
2 5 1 1 o 0.851 0.534 0.00 0.99978
5 1 4 1 o 2.513 2.375 180.00 0.99944
1 5 4 1 o 63.939 60.434 0.00 0.99944
2 1 11 2 o 6.656 6.945 0.00 0.99709
1 2 11 2 o 483.707 497.701 0.00 0.99709
3 2 9 1 o 589.976 557.353 180.00 0.99798
2 3 9 1 o 25.039 23.103 0.00 0.99798
5 2 1 2 o 444.479 437.728 180.00 0.99978
2 5 1 2 o 0.629 0.534 0.00 0.99978
1 2 11 1 o 499.923 497.701 0.00 0.99709
2 1 11 1 o 6.991 6.945 0.00 0.99709
5 1 4 2 o 2.371 2.375 180.00 0.99944
1 5 4 2 o 60.328 60.434 0.00 0.99944
3 2 9 2 o 542.633 557.353 180.00 0.99798
2 3 9 2 o 22.230 23.103 0.00 0.99798
1 3 10 1 o 21250.320 21736.602 0.00 0.98423
3 1 10 1 o 19265.508 19705.467 180.00 0.98423
3 4 5 1 o 219.341 226.811 180.00 0.98584
0 5 5 1 o 185.875 192.405 0.00 0.98584
4 3 5 1 o 454.012 468.944 180.00 0.98584
1 3 10 2 o 21519.340 21736.602 0.00 0.98423
3 1 10 2 o 19508.889 19705.467 180.00 0.98423
4 3 5 2 o 447.143 468.944 180.00 0.98584
3 4 5 2 o 215.904 226.811 180.00 0.98584
0 5 5 2 o 182.581 192.405 0.00 0.98584
3 3 8 1 o 110.948 78.750 180.00 0.97216
5 2 3 2 o 146.951 87.798 0.00 0.97330
2 5 3 2 o 547.314 339.825 180.00 0.97330
1 1 12 1 o 57.327 37.888 0.00 0.97051
3 3 8 2 o 108.041 78.750 180.00 0.97216
2 5 3 1 o 380.200 339.825 180.00 0.97330
5 2 3 1 o 99.309 87.798 0.00 0.97330
1 1 12 2 o 50.909 37.888 0.00 0.97051
4 4 0 1 o 14672.986 14646.207 0.00 0.95506
4 4 0 2 o 14214.740 14646.207 0.00 0.95506
4 4 2 1 o 5.803 5.615 0.00 0.94327
4 2 8 1 o 18649.746 18474.561 180.00 0.94213
2 4 8 1 o 17092.201 16931.943 0.00 0.94213