#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/21/64/7216410.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_7216410 loop_ _publ_author_name 'Mei, Dajiang' 'Gong, Pifu' 'Lin, Zheshuai' 'Feng, Kai' 'Yao, Jiyong' 'Huang, Fuqiang' 'Wu, Yicheng' _publ_section_title ; Ag3Ga3SiSe8: a new infrared nonlinear optical material with a chalcopyrite structure ; _journal_issue 30 _journal_name_full CrystEngComm _journal_page_first 6836 _journal_paper_doi 10.1039/C4CE00817K _journal_volume 16 _journal_year 2014 _chemical_formula_sum 'Ag3 Ga3 Se8 Si' _chemical_formula_weight 1192.54 _chemical_name_systematic ; ? ; _space_group_IT_number 122 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 1 _cell_length_a 5.9041(8) _cell_length_b 5.9041(8) _cell_length_c 10.499(2) _cell_measurement_temperature 93(2) _cell_volume 365.98(10) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material Diamond _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 93(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Rigaku AFC10 diffractometer' _diffrn_measurement_method dtprofit.ref _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2131 _diffrn_reflns_theta_full 32.57 _diffrn_reflns_theta_max 32.57 _diffrn_reflns_theta_min 3.96 _exptl_absorpt_coefficient_mu 29.310 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.4718 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'face indexed' _exptl_crystal_colour Red _exptl_crystal_density_diffrn 5.411 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 520 _exptl_crystal_size_max 0.1300 _exptl_crystal_size_mid 0.1300 _exptl_crystal_size_min 0.1000 _refine_diff_density_max 0.736 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.186 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_extinction_coef none _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 334 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0273 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.0558 _reflns_number_gt 293 _reflns_number_total 334 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c4ce00817k1.cif _[local]_cod_data_source_block final _[local]_cod_cif_authors_sg_H-M I-42d _cod_depositor_comments ;Adding full bibliography for 7216410.cif. The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 365.99(10) _cod_database_code 7216410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ag Ag 0.0000 0.0000 0.0000 0.0236(3) Uani 0.75 4 d SP Ga Ga 0.0000 0.0000 0.5000 0.0105(3) Uani 0.75 4 d SP Si Si 0.0000 0.0000 0.5000 0.0105(3) Uani 0.25 4 d SP Se Se 0.27802(10) 0.2500 0.1250 0.0211(2) Uani 1 2 d S 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 Ag 0.0216(3) 0.0216(3) 0.0276(6) 0.000 0.000 0.000 Ga 0.0089(3) 0.0089(3) 0.0136(6) 0.000 0.000 0.000 Si 0.0089(3) 0.0089(3) 0.0136(6) 0.000 0.000 0.000 Se 0.0091(2) 0.0179(3) 0.0364(5) 0.0135(3) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Se Ag Se 118.535(16) . 2 Se Ag Se 105.139(7) . 3 Se Ag Se 105.139(7) 2 3 Se Ag Se 105.139(7) . 4 Se Ag Se 105.139(7) 2 4 Se Ag Se 118.535(16) 3 4 Se Ga Se 107.851(8) 10 11_455 Se Ga Se 112.762(17) 10 9_445 Se Ga Se 107.851(8) 11_455 9_445 Se Ga Se 107.851(8) 10 12_545 Se Ga Se 112.762(17) 11_455 12_545 Se Ga Se 107.851(8) 9_445 12_545 Si Se Ga 0.0 9_554 9_554 Si Se Si 112.87(2) 9_554 5 Ga Se Si 112.87(2) 9_554 5 Si Se Ga 112.87(2) 9_554 5 Ga Se Ga 112.87(2) 9_554 5 Si Se Ga 0.0 5 5 Si Se Ag 115.362(13) 9_554 . Ga Se Ag 115.362(13) 9_554 . Si Se Ag 106.168(6) 5 . Ga Se Ag 106.168(6) 5 . Si Se Ag 106.168(6) 9_554 13_454 Ga Se Ag 106.168(6) 9_554 13_454 Si Se Ag 115.362(13) 5 13_454 Ga Se Ag 115.362(13) 5 13_454 Ag Se Ag 100.54(2) . 13_454 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag Se 2.5682(5) . Ag Se 2.5682(5) 2 Ag Se 2.5682(5) 3 Ag Se 2.5682(5) 4 Ga Se 2.3704(4) 10 Ga Se 2.3704(4) 11_455 Ga Se 2.3704(4) 9_445 Ga Se 2.3704(4) 12_545 Se Si 2.3704(4) 9_554 Se Ga 2.3704(4) 9_554 Se Si 2.3704(4) 5 Se Ga 2.3704(4) 5 Se Ag 2.5682(5) 13_454