Superior Infrared Nonlinear Optical Performance Achieved by Synergetic Functional Motif and Vacancy Site Modulations
Pei, Shao-Min; Liu, Bin-Wen; Jiang, Xiao-Ming; Zou, Ya-Qian; Chen, Wen-Fa; Yan, Qiu-Nan; Guo, Guo-Cong; Chemistry of Materials 33 (2021) 8831–8837; doi:10.1021/acs.chemmater.1c03046

data_4004052
_publ_section_title
;
 Superior Infrared Nonlinear Optical Performance Achieved by Synergetic
 Functional Motif and Vacancy Site Modulations
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8831
_journal_page_last               8837
_journal_paper_doi               10.1021/acs.chemmater.1c03046
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Cd Cl Ga9 K4 S16'
_chemical_formula_sum            'Cd Cl Ga9 K4 S16'
_chemical_formula_weight         1444.69
_chemical_melting_point          ?
_chemical_name_common            K4CdGa9S16Cl
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.215(2)
_cell_angle_beta                 74.887(2)
_cell_angle_gamma                84.956(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4328(2)
_cell_length_b                   9.8807(2)
_cell_length_c                   9.9005(2)
_cell_measurement_reflns_used    12300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.910
_cell_measurement_theta_min      0.511
_cell_volume                     739.49(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13675
_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         25.490
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    10.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78666
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0377P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4996
_reflns_number_total             5358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c03046_si_002.cif
_cod_data_source_block           K4CdGa9S16Cl
_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_database_code               4004052
_shelxl_version_number           2013-2
_shelx_res_checksum              19803
_shelx_hkl_checksum              72671