#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003326.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_2003326 loop_ _publ_author_name 'Smith, R. W.' _publ_section_title ; Cs~2~Ga~2~O(BO~3~)~2~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 547 _journal_page_last 549 _journal_paper_doi 10.1107/S0108270194009418 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'B2 Cs2 Ga2 O7' _chemical_formula_weight 538.87 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 103.82(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.889(1) _cell_length_b 7.998(1) _cell_length_c 12.237(1) _cell_measurement_reflns_used 20 _cell_measurement_temperature 295 _cell_measurement_theta_max 18 _cell_measurement_theta_min 15 _cell_volume 844.79(16) _diffrn_measurement_device 'Rigaku AFC6R' _diffrn_measurement_method 2\q-\w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 2790 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 1.9 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 14.795 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.524 _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 4.236 _exptl_crystal_description Plate _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _refine_diff_density_max 2.17 _refine_diff_density_min -4.15 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.53 _refine_ls_hydrogen_treatment 'No H atoms' _refine_ls_number_parameters 118 _refine_ls_number_reflns 2002 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.015 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F~o~) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.069 _reflns_number_observed 2002 _reflns_number_total 2470 _reflns_observed_criterion F~o~^2^>3\s(F~o~^2^) _cod_data_source_file br1078.cif _cod_data_source_block br1078a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^(F~o~)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 844.8(2) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2003326 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cs(1) .0694(1) .1200(1) .1525(1) 0.0215(4) Cs(2) .5345(1) .1227(1) .6309(1) 0.0210(4) Ga(1) .8398(1) .1118(1) .3869(1) 0.0133(5) Ga(2) .3138(1) .0630(1) .8694(1) 0.0141(5) B(1) .649(1) .111(1) .922(1) 0.013(4) B(2) .169(1) .143(1) .435(1) 0.015(4) O(1) .517(1) .016(1) .877(1) 0.016(3) O(2) .741(1) .078(1) .027(1) 0.019(4) O(3) .691(1) .227(1) .855(1) 0.024(4) O(4) .027(1) .221(1) .406(1) 0.018(4) O(5) .296(1) .219(1) .411(1) 0.018(4) O(6) .809(1) .010(1) .514(1) 0.023(4) O(7) .189(1) .031(1) .732(1) 0.020(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(3) Ga(1) O(4) 2_554 1_655 106.2(4) yes O(3) Ga(1) O(6) 2_554 . 104.4(4) yes O(3) Ga(1) O(7) 2_554 3_656 108.4(3) yes O(4) Ga(1) O(6) 1_655 . 114.4(3) yes O(4) Ga(1) O(7) 1_655 3_656 110.5(3) yes O(6) Ga(1) O(7) . 3_656 112.4(4) yes O(1) Ga(2) O(2) . 3_656 104.9(3) yes O(1) Ga(2) O(5) . 2 109.4(3) yes O(1) Ga(2) O(7) . . 113.8(3) yes O(2) Ga(2) O(5) 3_656 2 109.6(3) yes O(2) Ga(2) O(7) 3_656 . 110.4(3) yes O(5) Ga(2) O(7) 2 . 108.6(3) yes O(1) B(1) O(2) . 1_556 121.0(10) yes O(2) B(1) O(3) 1_556 . 121.0(10) yes O(3) B(1) O(1) . . 118.0(10) yes O(4) B(2) O(5) . . 119.0(10) yes O(5) B(2) O(6) . 3_656 118.0(10) yes O(6) B(2) O(4) 3_656 . 123.0(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cs(1) O(2) 1_455 2.975(7) yes Cs(1) O(2) 3_655 3.456(8) yes Cs(1) O(4) . 3.316(8) yes Cs(1) O(4) 4_545 3.337(8) yes Cs(1) O(4) 2_554 3.210(8) yes Cs(1) O(5) . 3.410(7) yes Cs(1) O(7) 2_554 3.063(8) yes Cs(1) O(7) 3_556 3.204(8) yes Cs(2) O(1) . 3.173(7) yes Cs(2) O(1) 4_656 3.178(8) yes Cs(2) O(2) 2 3.439(8) yes Cs(2) O(3) . 2.885(7) yes Cs(2) O(5) . 3.102(7) yes Cs(2) O(5) 3_656 3.221(8) yes Cs(2) O(6) . 3.241(8) yes Cs(2) O(6) 3_656 3.321(8) yes Ga(1) O(3) 2_554 1.824(7) yes Ga(1) O(4) 1_655 1.842(7) yes Ga(1) O(6) . 1.830(8) yes Ga(1) O(7) 3_656 1.822(7) yes Ga(2) O(1) . 1.827(7) yes Ga(2) O(2) 3_656 1.847(8) yes Ga(2) O(5) 2 1.836(8) yes Ga(2) O(7) . 1.794(7) yes B(1) O(1) . 1.390(10) yes B(1) O(2) 1_556 1.370(10) yes B(1) O(3) . 1.350(10) yes B(2) O(4) . 1.380(10) yes B(2) O(5) . 1.370(10) yes B(2) O(6) 3_656 1.360(10) yes