#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:46:51 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003072.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_4003072
loop_
_publ_author_name
'Yuan, Yang'
'Li, Jiantang'
'Sun, Xiaodong'
'Li, Guanghua'
'Liu, Yunling'
'Verma, Gaurav'
'Ma, Shengqian'
_publ_section_title
;
 Indium--Organic Frameworks Based on Dual Secondary Building Units
 Featuring Halogen-Decorated Channels for Highly Effective CO2 Fixation
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1084
_journal_paper_doi               10.1021/acs.chemmater.8b04792
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C144 H193 Cl7 In9 N21 O63'
_chemical_formula_sum            'C144 H193 Cl7 In9 N21 O63'
_chemical_formula_weight         4507.72
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   26.835(4)
_cell_length_b                   26.835(4)
_cell_length_c                   17.863(4)
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      0.88
_cell_volume                     11140(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71431
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.363
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1641P)²+163.9952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.2986
_reflns_number_gt                5004
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b04792_si_003.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4003072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.43834(5) 0.34649(5) 0.42598(4) 0.0476(4) Uani 1 1 d D . .
In2 In 0.62268(2) 0.37732(2) -0.2500 0.0193(3) Uani 1 2 d S . .
O1 O 0.4152(4) 0.3670(4) 0.3135(6) 0.057(2) Uani 1 1 d U A .
O2 O 0.4524(5) 0.3124(5) 0.3154(5) 0.067(3) Uani 1 1 d . A .
O3 O 0.3591(5) 0.4200(6) 0.0601(5) 0.071(3) Uani 1 1 d . . .
O4 O 0.3933(6) 0.3947(5) -0.0399(5) 0.071(3) Uani 1 1 d . . .
O5 O 0.5650(4) 0.3217(3) -0.1607(4) 0.039(2) Uani 1 1 d . . .
O6 O 0.5633(3) 0.2391(3) -0.1665(4) 0.0384(19) Uani 1 1 d . . .
Cl1 Cl 0.5342(3) 0.4287(2) 0.4312(3) 0.0915(15) Uani 1 1 d . A .
O7 O 0.6667 0.3333 -0.2500 0.0415(13) Uani 1 6 d SU . .
O8 O 0.5768(3) 0.4232(3) -0.2500 0.058(4) Uani 1 2 d S . .
Cl2 Cl 0.3405(7) 0.2528(7) 0.4301(11) 0.031(4) Uani 0.17 1 d PDU A 1
O9 O 0.3516(7) 0.2674(7) 0.4294(11) 0.080(6) Uani 0.83 1 d PDU A 2
N1 N 0.4674(4) 0.1803(5) 0.0261(5) 0.039(2) Uani 1 1 d . . .
C1 C 0.4987(5) 0.2014(5) -0.0367(6) 0.039(3) Uani 1 1 d . . .
H1 H 0.5089 0.1773 -0.0612 0.047 Uiso 1 1 calc R . .
C2 C 0.5165(4) 0.2520(4) -0.0678(6) 0.027(2) Uani 1 1 d U . .
C3 C 0.5003(5) 0.2895(5) -0.0283(6) 0.034(3) Uani 1 1 d . . .
H3 H 0.5092 0.3251 -0.0481 0.041 Uiso 1 1 calc R . .
C4 C 0.4716(5) 0.2711(6) 0.0388(8) 0.053(4) Uani 1 1 d . . .
C5 C 0.4541(5) 0.2181(5) 0.0634(7) 0.041(3) Uani 1 1 d U . .
H5 H 0.4323 0.2057 0.1069 0.050 Uiso 1 1 calc R . .
C6 C 0.4523(4) 0.3071(3) 0.0816(4) 0.0368(18) Uani 1 1 d GU . .
C7 C 0.4503(4) 0.3060(4) 0.1593(4) 0.044(3) Uani 1 1 d G A .
H7 H 0.4635 0.2851 0.1858 0.053 Uiso 1 1 calc R . .
C8 C 0.4284(4) 0.3360(4) 0.1975(3) 0.043(3) Uani 1 1 d G . .
C9 C 0.4086(4) 0.3672(4) 0.1579(4) 0.062(4) Uani 1 1 d G A .
H9 H 0.3940 0.3873 0.1834 0.074 Uiso 1 1 calc R . .
C10 C 0.4106(4) 0.3684(3) 0.0801(4) 0.037(3) Uani 1 1 d GU . .
C11 C 0.4324(3) 0.3383(3) 0.0419(3) 0.0368(18) Uani 1 1 d GU A .
H11 H 0.4338 0.3391 -0.0101 0.044 Uiso 1 1 calc R . .
C12 C 0.5509(5) 0.2759(4) -0.1365(6) 0.033(3) Uani 1 1 d . . .
C13 C 0.4306(8) 0.3403(7) 0.2780(7) 0.057(4) Uani 1 1 d . A .
C14 C 0.3852(6) 0.3946(6) 0.0298(8) 0.054(3) Uani 1 1 d U A .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
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
O4 In1 O9 86.2(6) 10_556 .
O4 In1 O1 79.4(4) 10_556 .
O9 In1 O1 88.5(6) . .
O4 In1 N1 140.4(3) 10_556 6
O9 In1 N1 83.3(6) . 6
O1 In1 N1 138.1(4) . 6
O4 In1 O2 135.5(3) 10_556 .
O9 In1 O2 86.9(6) . .
O1 In1 O2 56.5(4) . .
N1 In1 O2 82.0(3) 6 .
O4 In1 Cl1 95.5(4) 10_556 .
O9 In1 Cl1 175.2(5) . .
O1 In1 Cl1 96.3(3) . .
N1 In1 Cl1 92.5(3) 6 .
O2 In1 Cl1 94.9(4) . .
O4 In1 O3 57.2(3) 10_556 10_556
O9 In1 O3 85.4(6) . 10_556
O1 In1 O3 136.4(4) . 10_556
N1 In1 O3 83.9(3) 6 10_556
O2 In1 O3 164.6(4) . 10_556
Cl1 In1 O3 91.8(3) . 10_556
O4 In1 Cl2 88.6(6) 10_556 .
O9 In1 Cl2 2.5(9) . .
O1 In1 Cl2 89.6(5) . .
N1 In1 Cl2 81.0(5) 6 .
O2 In1 Cl2 85.8(6) . .
Cl1 In1 Cl2 173.4(5) . .
O3 In1 Cl2 86.0(6) 10_556 .
O4 In1 C13 105.5(4) 10_556 .
O9 In1 C13 87.5(7) . .
O1 In1 C13 26.2(4) . .
N1 In1 C13 112.1(4) 6 .
O2 In1 C13 30.3(4) . .
Cl1 In1 C13 96.3(4) . .
O3 In1 C13 161.6(4) 10_556 .
Cl2 In1 C13 87.6(6) . .
O4 In1 C14 28.0(4) 10_556 10_556
O9 In1 C14 84.1(6) . 10_556
O1 In1 C14 107.3(4) . 10_556
N1 In1 C14 112.6(4) 6 10_556
O2 In1 C14 161.7(4) . 10_556
Cl1 In1 C14 95.3(3) . 10_556
O3 In1 C14 29.2(4) 10_556 10_556
Cl2 In1 C14 85.9(6) . 10_556
C13 In1 C14 133.0(4) . 10_556
O7 In2 O6 93.9(2) . 3_665
O7 In2 O6 93.9(2) . 6_554
O6 In2 O6 172.1(4) 3_665 6_554
O7 In2 O8 180.00(18) . .
O6 In2 O8 86.1(2) 3_665 .
O6 In2 O8 86.1(2) 6_554 .
O7 In2 O5 91.2(2) . 4_664
O6 In2 O5 91.0(3) 3_665 4_664
O6 In2 O5 88.8(3) 6_554 4_664
O8 In2 O5 88.8(2) . 4_664
O7 In2 O5 91.2(2) . .
O6 In2 O5 88.8(3) 3_665 .
O6 In2 O5 91.0(3) 6_554 .
O8 In2 O5 88.8(2) . .
O5 In2 O5 177.5(4) 4_664 .
C13 O1 In1 96.1(8) . .
C13 O2 In1 90.1(8) . .
C14 O3 In1 82.3(8) . 10
C14 O4 In1 97.5(9) . 10
C12 O5 In2 136.6(7) . .
C12 O6 In2 133.8(7) . 2_655
In2 O7 In2 120.0 3_665 2_655
In2 O7 In2 120.0 3_665 .
In2 O7 In2 120.0 2_655 .
C1 N1 C5 114.9(11) . .
C1 N1 In1 125.0(8) . 6
C5 N1 In1 120.1(7) . 6
C2 C1 N1 127.9(12) . .
C2 C1 H1 116.0 . .
N1 C1 H1 116.0 . .
C1 C2 C3 115.3(10) . .
C1 C2 C12 128.6(11) . .
C3 C2 C12 116.0(9) . .
C4 C3 C2 118.6(11) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 120.4(12) . .
C5 C4 C6 117.8(12) . .
C3 C4 C6 121.2(12) . .
C4 C5 N1 122.5(12) . .
C4 C5 H5 118.8 . .
N1 C5 H5 118.8 . .
C7 C6 C11 120.0 . .
C7 C6 C4 120.8(7) . .
C11 C6 C4 119.1(7) . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 C13 118.2(7) . .
C7 C8 C13 121.5(7) . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C14 113.7(7) . .
C9 C10 C14 126.0(7) . .
C10 C11 C6 120.0 . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
O5 C12 O6 124.9(9) . .
O5 C12 C2 124.5(10) . .
O6 C12 C2 110.6(9) . .
O1 C13 O2 117.3(12) . .
O1 C13 C8 124.9(11) . .
O2 C13 C8 117.8(11) . .
O1 C13 In1 57.7(7) . .
O2 C13 In1 59.6(6) . .
C8 C13 In1 177.3(9) . .
O4 C14 O3 122.8(13) . .
O4 C14 C10 118.2(12) . .
O3 C14 C10 118.8(12) . .
O4 C14 In1 54.4(7) . 10
O3 C14 In1 68.5(7) . 10
C10 C14 In1 172.7(9) . 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O4 2.188(10) 10_556
In1 O9 2.233(14) .
In1 O1 2.252(10) .
In1 N1 2.263(10) 6
In1 O2 2.285(10) .
In1 Cl1 2.413(6) .
In1 O3 2.503(8) 10_556
In1 Cl2 2.574(15) .
In1 C13 2.650(13) .
In1 C14 2.666(15) 10_556
In2 O7 2.0445(10) .
In2 O6 2.127(7) 3_665
In2 O6 2.127(7) 6_554
In2 O8 2.132(12) .
In2 O5 2.203(7) 4_664
In2 O5 2.203(7) .
O1 C13 1.177(17) .
O2 C13 1.335(15) .
O3 C14 1.313(18) .
O3 In1 2.503(8) 10
O4 C14 1.263(17) .
O4 In1 2.188(10) 10
O5 C12 1.172(13) .
O6 C12 1.306(13) .
O6 In2 2.127(7) 2_655
O7 In2 2.0445(10) 3_665
O7 In2 2.0445(10) 2_655
N1 C1 1.345(15) .
N1 C5 1.400(16) .
N1 In1 2.263(10) 6
C1 C2 1.317(16) .
C1 H1 0.9300 .
C2 C3 1.461(15) .
C2 C12 1.477(14) .
C3 C4 1.376(18) .
C3 H3 0.9300 .
C4 C5 1.33(2) .
C4 C6 1.513(14) .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 C9 1.3900 .
C8 C13 1.442(14) .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C14 1.500(16) .
C11 H11 0.9300 .
C14 In1 2.666(15) 10
