#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:34:54 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702191.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_7702191
loop_
_publ_author_name
'Li, Yuan-Han'
'Wang, Sue-Lein'
'Su, Yu-Chia'
'Ko, Bao-Tsan'
'Tsai, Chen-Yen'
'Lin, Chia-Her'
_publ_section_title
;
 Microporous 2D indium metal-organic frameworks for selective
 CO₂ capture and their application in the catalytic
 CO₂-cycloaddition of epoxides.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9474
_journal_page_last               9481
_journal_paper_doi               10.1039/c8dt01405a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H12 In N0 O10 S'
_chemical_formula_weight         583.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-07 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5653(3)
_cell_length_b                   21.0484(5)
_cell_length_c                   23.9140(5)
_cell_measurement_reflns_used    4507
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.70
_cell_volume                     7331.5(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31740
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.703
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.2852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2122
_reflns_number_total             4507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01405a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7702191
_shelx_shelxl_version_number     2014/7
_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   0.837
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'
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
In1 In 0.2500 0.0000 0.32876(3) 0.0358(3) Uani 1 2 d S T P
S1 S 0.0000 -0.2500 0.08690(12) 0.0480(9) Uani 1 2 d S T P
O1 O 0.2474(4) -0.0960(3) 0.2817(2) 0.0516(16) Uani 1 1 d . . .
O2 O 0.1430(5) -0.0226(3) 0.2630(3) 0.0509(17) Uani 1 1 d . . .
O3 O -0.0677(5) -0.2159(4) 0.0570(2) 0.073(2) Uani 1 1 d . . .
O4 O 0.3739(4) -0.0470(3) 0.3746(2) 0.0496(16) Uani 1 1 d . . .
O5 O 0.3298(4) 0.0484(3) 0.3963(2) 0.0467(16) Uani 1 1 d . . .
C1 C 0.1767(6) -0.0756(5) 0.2549(3) 0.043(2) Uani 1 1 d . . .
C2 C 0.1356(6) -0.1195(4) 0.2111(3) 0.038(2) Uani 1 1 d . . .
C3 C 0.1739(6) -0.1783(5) 0.1994(3) 0.051(2) Uani 1 1 d . . .
H3B H 0.2282 -0.1909 0.2167 0.061 Uiso 1 1 calc R U .
C4 C 0.1302(7) -0.2180(6) 0.1618(4) 0.062(3) Uani 1 1 d . . .
H4A H 0.1525 -0.2588 0.1557 0.074 Uiso 1 1 calc R U .
C5 C 0.0543(5) -0.1975(4) 0.1336(3) 0.038(2) Uani 1 1 d . . .
C6 C 0.0151(5) -0.1396(4) 0.1449(3) 0.041(2) Uani 1 1 d . . .
H6A H -0.0374 -0.1265 0.1259 0.050 Uiso 1 1 calc R U .
C7 C 0.0547(6) -0.1010(5) 0.1848(3) 0.046(2) Uani 1 1 d . . .
H7A H 0.0272 -0.0625 0.1942 0.055 Uiso 1 1 calc R U .
C8 C 0.3784(6) 0.0028(5) 0.4054(3) 0.042(2) Uani 1 1 d . . .
C9 C 0.4423(6) 0.0016(5) 0.4538(3) 0.0411(19) Uani 1 1 d . . .
C10 C 0.4941(7) -0.0522(5) 0.4669(4) 0.053(2) Uani 1 1 d . . .
H10A H 0.4904 -0.0876 0.4438 0.064 Uiso 1 1 calc R U .
C11 C 0.4504(6) 0.0543(5) 0.4875(4) 0.051(2) Uani 1 1 d . . .
H11A H 0.4179 0.0911 0.4791 0.061 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O5 In1 O5 87.5(3) . 2
O5 In1 O2 92.7(2) . 2
O5 In1 O2 162.8(2) 2 2
O5 In1 O2 162.8(2) . .
O5 In1 O2 92.7(2) 2 .
O2 In1 O2 92.1(3) 2 .
O5 In1 O1 86.8(2) . 2
O5 In1 O1 139.3(2) 2 2
O2 In1 O1 57.8(2) 2 2
O2 In1 O1 81.8(2) . 2
O5 In1 O1 139.3(2) . .
O5 In1 O1 86.8(2) 2 .
O2 In1 O1 81.8(2) 2 .
O2 In1 O1 57.8(2) . .
O1 In1 O1 121.8(3) 2 .
O5 In1 O4 56.7(2) . .
O5 In1 O4 82.5(2) 2 .
O2 In1 O4 83.3(2) 2 .
O2 In1 O4 140.3(2) . .
O1 In1 O4 125.9(2) 2 .
O1 In1 O4 82.6(2) . .
O5 In1 O4 82.5(2) . 2
O5 In1 O4 56.7(2) 2 2
O2 In1 O4 140.3(2) 2 2
O2 In1 O4 83.3(2) . 2
O1 In1 O4 82.6(2) 2 2
O1 In1 O4 125.9(2) . 2
O4 In1 O4 124.0(3) . 2
O3 S1 O3 119.3(6) 6_445 .
O3 S1 C5 108.4(4) 6_445 6_445
O3 S1 C5 109.1(4) . 6_445
O3 S1 C5 109.1(4) 6_445 .
O3 S1 C5 108.4(4) . .
C5 S1 C5 101.2(5) 6_445 .
C1 O1 In1 87.9(6) . .
C1 O2 In1 91.4(5) . .
C8 O4 In1 87.9(5) . .
C8 O5 In1 94.2(5) . .
O2 C1 O1 122.9(8) . .
O2 C1 C2 120.0(8) . .
O1 C1 C2 117.1(9) . .
C3 C2 C7 120.0(8) . .
C3 C2 C1 121.5(8) . .
C7 C2 C1 118.4(8) . .
C4 C3 C2 119.0(9) . .
C4 C3 H3B 120.5 . .
C2 C3 H3B 120.5 . .
C5 C4 C3 120.2(10) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 121.5(8) . .
C4 C5 S1 118.6(8) . .
C6 C5 S1 119.6(6) . .
C5 C6 C7 118.9(7) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C6 C7 C2 120.2(9) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
O5 C8 O4 120.9(8) . .
O5 C8 C9 121.3(9) . .
O4 C8 C9 117.8(9) . .
C11 C9 C10 118.5(8) . .
C11 C9 C8 119.7(9) . .
C10 C9 C8 121.8(9) . .
C11 C10 C9 121.9(8) 9_656 .
C11 C10 H10A 119.1 9_656 .
C9 C10 H10A 119.1 . .
C10 C11 C9 119.6(9) 9_656 .
C10 C11 H11A 120.2 9_656 .
C9 C11 H11A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O5 2.236(6) .
In1 O5 2.236(6) 2
In1 O2 2.264(6) 2
In1 O2 2.264(6) .
In1 O1 2.313(7) 2
In1 O1 2.313(7) .
In1 O4 2.331(6) .
In1 O4 2.331(6) 2
S1 O3 1.413(7) 6_445
S1 O3 1.413(7) .
S1 C5 1.760(8) 6_445
S1 C5 1.760(8) .
O1 C1 1.285(10) .
O2 C1 1.233(11) .
O4 C8 1.284(11) .
O5 C8 1.212(11) .
C1 C2 1.520(11) .
C2 C3 1.387(12) .
C2 C7 1.391(11) .
C3 C4 1.383(13) .
C3 H3B 0.9300 .
C4 C5 1.364(12) .
C4 H4A 0.9300 .
C5 C6 1.373(12) .
C6 C7 1.380(11) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.486(11) .
C9 C11 1.375(12) .
C9 C10 1.396(12) .
C10 C11 1.359(11) 9_656
C10 H10A 0.9300 .
C11 C10 1.359(11) 9_656
C11 H11A 0.9300 .
