Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d-d transitions.
Liu, Bin-Wen; Pei, Shao-Min; Jiang, Xiao-Ming; Guo, Guo-Cong; Materials horizons 9 (2022) 1513–1517; doi:10.1039/d2mh00060a

data_1566610
_publ_section_title
;
 Broad transparency and wide band gap achieved in a magnetic infrared
 nonlinear optical chalcogenide by suppressing d-d transitions.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1513
_journal_page_last               1517
_journal_paper_doi               10.1039/d2mh00060a
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         '[K3Cl][Mn2Ga6S12]'
_chemical_formula_sum            'Cl Ga6 K3 Mn2 S12'
_chemical_formula_weight         1065.67
_chemical_melting_point          ?
_chemical_name_common            '[K3Cl][Mn2Ga6S12]'
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.9208(4)
_cell_length_b                   10.9208(4)
_cell_length_c                   6.1774(3)
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3320
_cell_measurement_theta_min      2.1430
_cell_volume                     638.04(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2103
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.456
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.23(5)
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0628P)^2^+1.2421P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                610
_reflns_number_total             622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh00060a2.cif
_cod_data_source_block           '[K3Cl][Mn2Ga6S12]'
_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 

 Adding full bibliography for 1566610.cif.
;
_cod_original_cell_volume        638.04(6)
_cod_database_code               1566610
_shelxl_version_number           2013-2
_shelx_res_checksum              6134