#------------------------------------------------------------------------------ #$Date: 2023-04-10 23:38:45 +0300 (Mon, 10 Apr 2023) $ #$Revision: 282548 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009646.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_2009646 loop_ _publ_author_name 'Sato, A.' 'Osawa, T.' 'Ohashi, H.' _publ_section_title ; LiGaSi~2~O~6~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 487 _journal_page_last 488 _journal_paper_doi 10.1107/S0108270193009606 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'Ga Li O6 Si2' _chemical_formula_sum 'Ga Li O6 Si2' _chemical_formula_weight 228.83 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 110.244(3) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 9.5610(10) _cell_length_b 8.5690(10) _cell_length_c 5.2680(10) _cell_measurement_reflns_used 22 _cell_measurement_temperature 298 _cell_measurement_theta_max 37 _cell_measurement_theta_min 33 _cell_volume 404.94(10) _database_code_amcsd 0010289 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1309 _diffrn_reflns_theta_max 40 _diffrn_standards_decay_% -0.8 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 240 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 7.29 _exptl_absorpt_correction_T_max 0.501 _exptl_absorpt_correction_T_min 0.371 _exptl_absorpt_correction_type integration _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.75 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.6 _refine_diff_density_min -1.0 _refine_ls_extinction_coef 12.6E-6 _refine_ls_extinction_method 'isotropic secondary' _refine_ls_goodness_of_fit_obs 1.7 _refine_ls_number_parameters 48 _refine_ls_number_reflns 1268 _refine_ls_R_factor_obs 0.017 _refine_ls_shift/esd_max <0.005 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s(F)^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.038 _reflns_number_observed 1268 _reflns_number_total 1309 _reflns_observed_criterion I>1.5\s(I) _cod_data_source_file oh1040.cif _cod_data_source_block oh1040_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s(F)^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 404.90(5) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2009646 _amcsd_formula_title LiGaSi2O6 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Li .0 .2642(5) 0.25 .0184(7) Ga .0 .90154(2) 0.25 .00461(3) Si .29673(3) .09112(3) .26088(6) .00443(5) O(1) .11357(8) .08377(8) .1442(1) .00540(10) O(2) .36547(8) .26160(9) .3232(1) .00860(10) O(3) .35682(7) .00010(10) .0491(2) .00960(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1) Si O(2) 115.05(4) yes O(1) Si O(3) 108.04(4) yes O(1) Si O(3) 108.49(4) yes O(2) Si O(3) 111.39(5) yes O(2) Si O(3) 105.19(4) yes O(3) Si O(3) 108.46(4) yes O(1) Ga O(1) 83.00(3) yes O(1) Ga O(2) 88.08(3) yes O(1) Ga O(1) 94.88(3) yes O(1) Ga O(1) 79.63(3) yes O(1) Ga O(2) 95.10(3) yes O(1) Ga O(2) 89.51(3) yes O(2) Ga O(2) 101.40(3) yes Si O(3) Si 141.21(5) yes Ga O(1) Ga 100.37(3) yes O(3) O(3) O(3) 180.000(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Si O(1) 1.6440(10) yes Si O(2) 1.5890(10) yes Si O(3) 1.6200(10) yes Si O(3) 1.6260(10) yes O(1) O(2) 2.7280(10) yes O(1) O(3) 2.6420(10) yes O(1) O(3) 2.6540(10) yes O(2) O(3) 2.6510(10) yes O(2) O(3) 2.5540(10) yes O(3) O(3) 2.6340(10) yes Si Si 3.0620(4) yes Li O(1) 2.073(3) yes Li O(2) 2.1810(10) yes Li O(3) 2.466(3) yes Ga O(1) 2.0850(10) yes Ga O(1) 1.9870(10) yes Ga O(2) 1.8930(10) yes O(1) O(1) 2.7630(10) yes O(2) O(2) 2.9300(10) yes O(1) O(2) 2.7690(10) yes O(1) O(1) 3.0000(10) yes O(1) O(2) 2.8630(10) yes O(1) O(2) 2.7320(10) yes O(1) O(1) 2.6080(10) yes Ga Ga 3.12800(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0010289