[Bmmim]<sub>6</sub>[In<sub>10</sub>Se<sub>16</sub>Cl<sub>4</sub>]·(MIm)<sub>2</sub>: an organic-ligand free discrete T3 cluster for efficient hydrogen evolution under visible light irradiation.
Wang, Yanqi; Hu, Qianqian; Jin, Jiance; Li, Jilong; Li, Jianrong; Huang, Xiaoying; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5020–5023; doi:10.1039/d0dt00013b

data_7703728
_publ_section_title
;
 [Bmmim]<sub>6</sub>[In<sub>10</sub>Se<sub>16</sub>Cl<sub>4</sub>]&#x00B7;(MIm)<sub>2</sub>:
 an organic-ligand free discrete T3 cluster for efficient hydrogen
 evolution under visible light irradiation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5020
_journal_page_last               5023
_journal_paper_doi               10.1039/d0dt00013b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         (C9H17N2)6In10Se16Cl4(C4H6N2)2
_chemical_formula_sum            'C62 H114 Cl4 In10 N16 Se16'
_chemical_formula_weight         3637.04
_chemical_name_systematic        'Compound 1'
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.7255(4)
_cell_length_b                   19.7255(4)
_cell_length_c                   31.1693(6)
_cell_measurement_reflns_used    40447
_cell_measurement_temperature    101.5(6)
_cell_measurement_theta_max      60.7690
_cell_measurement_theta_min      2.4910
_cell_volume                     10503.0(4)
_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_molecular_graphics    'Diamond 3.2 (Brandenburg, 2014)'
_computing_publication_material  'Word 2019'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELX-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.5(6)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.197
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    16.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6800
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+280.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4148
_reflns_number_total             4489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00013b2.cif
_cod_data_source_block           x_sq
_cod_depositor_comments          'Adding full bibliography for 7703728.cif.'
_cod_original_cell_volume        10503.0(5)
_cod_database_code               7703728
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.134
_shelx_res_checksum              52007
_shelx_fab_checksum              5514