#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000210.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000210 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'B6 Gd H3 O12' _chemical_formula_weight 417.13 _space_group_IT_number 161 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _atom_sites_solution_hydrogens ; hydrogen atoms are generated by HFIX instructions ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 8.405(1) _cell_length_b 8.405(1) _cell_length_c 20.771(4) _cell_measurement_reflns_used 3228 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.33 _cell_measurement_theta_min 3.42 _cell_volume 1270.8(3) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean '100x100 micron' _diffrn_measurement_device_type 'Rigaku RAXIS RAPID IP' _diffrn_measurement_method Oscillation _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 3228 _diffrn_reflns_theta_max 27.33 _diffrn_reflns_theta_min 3.42 _exptl_absorpt_coefficient_mu 7.900 _exptl_absorpt_correction_T_max 1.1888 _exptl_absorpt_correction_T_min 0.7381 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.270 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 1158 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.37(5) _refine_ls_extinction_coef 0.00069(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment ; hydrogen coordinates ride on the coordinates of the previous atom, the isotropic U values are 1.2 OR 1.5 time over the U values of the previous atom. ; _refine_ls_matrix_type full _refine_ls_number_parameters 59 _refine_ls_number_reflns 573 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0272 _refine_ls_R_factor_gt 0.0260 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_gt 0.0617 _refine_ls_wR_factor_ref 0.0623 _reflns_number_gt 547 _reflns_number_total 573 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M 'R 3c' _[local]_cod_chemical_formula_sum_orig 'H3 B6 Gd O12' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000210 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.3333 0.6667 0.07966(16) 0.0085(2) Uani 1 d S . . O1 O 0.5279(6) 0.5290(6) -0.0531(2) 0.0121(7) Uani 1 d . . . O2 O 0.8644(5) 0.7727(7) -0.1693(2) 0.0131(9) Uani 1 d . . . O3 O 0.4923(5) 0.3999(4) -0.17844(14) 0.0131(6) Uani 1 d . . . O4 O 0.2416(3) 0.3227(4) -0.10429(13) 0.0111(6) Uani 1 d . . . B1 B 0.6284(6) 0.6664(7) -0.0027(3) 0.0109(9) Uani 1 d . . . B2 B 0.7571(6) 0.7646(6) -0.2203(3) 0.0119(9) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.0085(2) 0.0085(2) 0.0084(3) 0.000 0.000 0.00424(11) O1 0.0109(15) 0.0123(18) 0.0130(19) 0.0002(15) 0.0015(14) 0.0055(11) O2 0.0116(16) 0.013(2) 0.014(2) -0.0013(17) -0.0026(15) 0.0060(15) O3 0.0124(15) 0.0110(16) 0.0125(14) -0.0026(12) -0.0001(13) 0.0034(14) O4 0.0100(13) 0.0122(13) 0.0096(14) -0.0010(10) 0.0017(11) 0.0045(10) B1 0.009(2) 0.014(2) 0.010(2) 0.0020(16) 0.0007(17) 0.0063(19) B2 0.010(2) 0.010(2) 0.014(2) 0.0038(17) 0.0034(16) 0.0030(16)