#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:18:38 +0300 (Tue, 05 May 2020) $
#$Revision: 251618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703728.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703728
loop_
_publ_author_name
'Wang, Yanqi'
'Hu, Qianqian'
'Jin, Jiance'
'Li, Jilong'
'Li, Jianrong'
'Huang, Xiaoying'
_publ_section_title
;
 [Bmmim]₆[In₁₀Se₁₆Cl₄]·(MIm)₂:
 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       'ω 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/[σ²(Fo²)+(0.0100P)²+280.0000P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.134
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.40275(7) 0.20138(3) 0.10974(4) 0.0601(3) Uani 1 2 d S T P . .
In2 In 0.52295(6) 0.26148(3) 0.00315(3) 0.0548(3) Uani 1 2 d S T P . .
In3 In 0.666667 0.333333 -0.09350(6) 0.0643(5) Uani 1 6 d S T P . .
In4 In 0.59517(3) 0.19033(6) 0.11403(3) 0.0498(3) Uani 1 2 d S T P . .
Se1 Se 0.38245(10) 0.19122(5) 0.02907(6) 0.0582(4) Uani 1 2 d S T P . .
Se2 Se 0.45559(7) 0.11781(7) 0.14127(4) 0.0578(3) Uani 1 1 d . . . . .
Se3 Se 0.52084(13) 0.26042(6) -0.07812(6) 0.0807(6) Uani 1 2 d S T P . .
Se4 Se 0.59322(5) 0.18644(10) 0.03025(5) 0.0536(4) Uani 1 2 d S T P . .
Se5 Se 0.666667 0.333333 0.14517(9) 0.0488(6) Uani 1 6 d S T P . .
Cl1 Cl 0.2698(3) 0.13491(14) 0.1398(2) 0.1027(19) Uani 1 2 d S T P . .
Cl2 Cl 0.666667 0.333333 -0.1726(3) 0.117(4) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 In1 Se1 104.58(16) . . ?
Cl1 In1 Se2 100.39(8) . . ?
Se1 In1 Se2 115.51(4) . . ?
Cl1 In1 Se2 100.39(8) . 24 ?
Se1 In1 Se2 115.51(4) . 24 ?
Se2 In1 Se2 116.82(7) . 24 ?
Se1 In2 Se3 107.79(8) . . ?
Se1 In2 Se4 109.33(4) . 5_665 ?
Se3 In2 Se4 109.19(5) . 5_665 ?
Se1 In2 Se4 109.33(4) . . ?
Se3 In2 Se4 109.19(5) . . ?
Se4 In2 Se4 111.92(8) 5_665 . ?
Cl2 In3 Se3 100.89(6) . 3_655 ?
Cl2 In3 Se3 100.89(6) . 5_665 ?
Se3 In3 Se3 116.52(4) 3_655 5_665 ?
Cl2 In3 Se3 100.89(6) . . ?
Se3 In3 Se3 116.52(4) 3_655 . ?
Se3 In3 Se3 116.52(4) 5_665 . ?
Se2 In4 Se2 107.22(7) . 20_655 ?
Se2 In4 Se4 108.83(4) . . ?
Se2 In4 Se4 108.84(4) 20_655 . ?
Se2 In4 Se5 109.33(5) . . ?
Se2 In4 Se5 109.32(5) 20_655 . ?
Se4 In4 Se5 113.13(8) . . ?
In2 Se1 In1 100.75(7) . . ?
In4 Se2 In1 100.73(5) . . ?
In2 Se3 In3 100.08(9) . . ?
In4 Se4 In2 108.04(5) . . ?
In4 Se4 In2 108.04(5) . 3_655 ?
In2 Se4 In2 108.34(8) . 3_655 ?
In4 Se5 In4 107.18(6) 3_655 . ?
In4 Se5 In4 107.18(6) 3_655 5_665 ?
In4 Se5 In4 107.18(6) . 5_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.457(5) . ?
In1 Se1 2.538(2) . ?
In1 Se2 2.5471(14) . ?
In1 Se2 2.5471(14) 24 ?
In2 Se1 2.533(2) . ?
In2 Se3 2.533(2) . ?
In2 Se4 2.6224(12) 5_665 ?
In2 Se4 2.6225(12) . ?
In3 Cl2 2.467(10) . ?
In3 Se3 2.537(2) 3_655 ?
In3 Se3 2.537(2) 5_665 ?
In3 Se3 2.537(2) . ?
In4 Se2 2.5316(13) . ?
In4 Se2 2.5316(13) 20_655 ?
In4 Se4 2.6120(19) . ?
In4 Se5 2.6287(14) . ?
