AAg<sub>3</sub>Ga<sub>8</sub>Se<sub>14</sub> (A = Rb, Cs): second-harmonic generation responses realized through the parallel arrangement of AgSe<sub>4</sub> and GaSe<sub>4</sub> tetrahedrons.
Qiu, Zhi-Xin; Pei, Shao-Min; Chen, Wen-Fa; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong; Dalton transactions (Cambridge, England : 2003) 51 (2022) 11048–11053; doi:10.1039/d2dt01614a

data_7710806
_publ_section_title
;
 AAg<sub>3</sub>Ga<sub>8</sub>Se<sub>14</sub> (A = Rb, Cs):
 second-harmonic generation responses realized through the parallel
 arrangement of AgSe<sub>4</sub> and GaSe<sub>4</sub> tetrahedrons.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11048
_journal_page_last               11053
_journal_paper_doi               10.1039/d2dt01614a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         CsAg3Ga8Se14
_chemical_formula_sum            'Ag3 Cs Ga8 Se14'
_chemical_formula_weight         2119.72
_chemical_melting_point          ?
_chemical_name_common            CsAg3Ga8Se14
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.805(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9694(7)
_cell_length_b                   11.7931(5)
_cell_length_c                   9.7011(5)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7710
_cell_measurement_theta_min      2.4530
_cell_volume                     1324.34(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    30.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_coef       0.000226(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0150P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2223
_reflns_number_total             2356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01614a2.cif
_cod_data_source_block           CsAg3Ga8Se14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7710806
_shelxl_version_number           2013-2
_shelx_res_checksum              75258