Breaking the bottleneck of simultaneously wide band gap and large nonlinear optical coefficient by a "pore reconstruction" strategy in a salt-inclusion chalcogenide.
Pei, Shao-Min; Liu, Bin-Wen; Chen, Wen-Fa; Jiang, Xiao-Ming; Guo, Guo-Cong; Materials horizons 10 (2023) 2921–2926; doi:10.1039/d3mh00389b

data_1568976
_publ_section_title
;
 Breaking the bottleneck of simultaneously wide band gap and large
 nonlinear optical coefficient by a "pore reconstruction" strategy in a
 salt-inclusion chalcogenide.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              2921
_journal_page_last               2926
_journal_paper_doi               10.1039/d3mh00389b
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety
'Ga12 Mn4 S27, 6(K0.50 Rb0.50), Cl, 3(K), 2(Li)'
_chemical_formula_sum            'Cl Ga12 K6 Li2 Mn4 Rb3 S27'
_chemical_formula_weight         2462.36
_chemical_melting_point          ?
_chemical_name_common            Rb3K6Li2Mn4Ga12S27Cl1
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.0822(4)
_cell_length_b                   22.0822(4)
_cell_length_c                   6.1544(2)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2440
_cell_measurement_theta_min      1.8410
_cell_volume                     2598.97(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.844
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.513
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1174P)^2^+21.5450P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1569
_reflns_number_total             1726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00389b2.cif
_cod_data_source_block           Rb3K6Li2Mn4Ga12S27Cl
_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 1568976.cif.
;
_cod_original_cell_volume        2598.97(13)
_cod_original_formula_sum        'Cl Ga12 Rb3 K6 Li2 Mn4 S27'
_cod_database_code               1568976
_shelxl_version_number           2013-2
_shelx_res_checksum              4505
_shelx_hkl_checksum              84880