Salt-inclusion chalcogenides with d-orbital components: unveiling remarkable nonlinear optical properties and dual-band photoluminescence.
Pei, Shao-Min; Zhang, Ming-Shu; Wu, Fan; Guo, Yan; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong; Chemical science 15 (2024) 13753–13759; doi:10.1039/d4sc04018j

data_1572221
_publ_section_title
;
 Salt-inclusion chalcogenides with d-orbital components: unveiling
 remarkable nonlinear optical properties and dual-band photoluminescence.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13753
_journal_page_last               13759
_journal_paper_doi               10.1039/d4sc04018j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         K4HgGa9S16Cl
_chemical_formula_sum            'Cd Cl Ga9 K4 S16'
_chemical_formula_weight         1387.23
_chemical_melting_point          ?
_chemical_name_common            K4HgGa9S16Cl
_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
_audit_update_record
;
2024-01-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                68.488(9)
_cell_angle_beta                 74.848(7)
_cell_angle_gamma                85.152(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4110(5)
_cell_length_b                   9.8534(7)
_cell_length_c                   9.8840(11)
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9850
_cell_measurement_theta_min      2.1970
_cell_volume                     735.54(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            6584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    10.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             653
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.106
_refine_diff_density_max         2.669
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.255
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0630P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3769
_reflns_number_total             4047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04018j2.cif
_cod_data_source_block           K4HgGa9S16Cl
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572221--1572222.cif.
;
_cod_database_code               1572221
_shelxl_version_number           2013-2
_shelx_res_checksum              42366
_shelx_hkl_checksum              32494