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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130919.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_4130919
loop_
_publ_author_name
'Zhao, Xiang'
'Bu, Xianhui'
'Nguyen, Edward T.'
'Zhai, Quan-Guo'
'Mao, Chengyu'
'Feng, Pingyun'
_publ_section_title
;
 Multivariable Modular Design of Pore Space Partition.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15102
_journal_page_last               15105
_journal_paper_doi               10.1021/jacs.6b07901
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C30 H18 Cl3 Co2 In3 N12 O16'
_chemical_formula_sum            'C30 H18 Cl3 Co2 In3 N12 O16'
_chemical_formula_weight         1371.23
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.9818(2)
_cell_length_b                   13.9818(2)
_cell_length_c                   18.3209(3)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.22
_cell_volume                     3101.73(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         1.682
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.117
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0498
_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)+(0.0599P)²+25.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1195
_reflns_number_total             1495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-471
_cod_original_cell_volume        3101.73(10)
_cod_database_code               4130919
_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.
;
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
In1 In 0.75168(3) 0.24832(3) 0.2500 0.0180(2) Uani 1 4 d S T P
Co1 Co 1.0000 0.0000 0.35264(8) 0.0102(3) Uani 1 6 d S T P
O2 O 0.6505(3) 0.1405(3) 0.3350(2) 0.0263(9) Uani 1 1 d . . .
C2 C 0.5275(3) 0.0549(7) 0.4332(4) 0.0236(16) Uani 1 2 d S T P
C1 C 0.5587(3) 0.1173(6) 0.3624(4) 0.0156(13) Uani 1 2 d S T P
C3 C 0.5978(6) 0.0268(7) 0.4662(4) 0.055(2) Uani 1 1 d . . .
H3 H 0.6638 0.0433 0.4434 0.066 Uiso 1 1 calc R U .
N2 N 0.9278(2) 0.0722(2) 0.2882(3) 0.0139(11) Uani 1 2 d S T P
N1 N 0.8396(3) 0.1604(3) 0.2500 0.0134(15) Uani 1 4 d S T P
C4 C 0.8747(3) 0.1253(3) 0.3076(4) 0.0176(14) Uani 1 2 d S T P
O3 O 1.0783(3) -0.0783(3) 0.4301(3) 0.088(3) Uani 0.46(2) 2 d S T P
Cl1 Cl 1.0783(3) -0.0783(3) 0.4301(3) 0.088(3) Uani 0.54(2) 2 d S T P
O1 O 0.6667 0.3333 0.2500 0.025(3) Uani 1 12 d S T P
N3 N 0.8588(5) 0.1412(5) 0.3826(7) 0.029(3) Uani 0.5 2 d S T P
H3A H 0.8837 0.1163 0.4161 0.035 Uiso 0.5 2 calc R U P
H3B H 0.8244 0.1756 0.3942 0.035 Uiso 0.5 2 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
O1 In1 N1 180.00(2) . .
O1 In1 O2 92.16(10) . 19_665
N1 In1 O2 87.84(10) . 19_665
O1 In1 O2 92.16(10) . 16_556
N1 In1 O2 87.84(10) . 16_556
O2 In1 O2 175.7(2) 19_665 16_556
O1 In1 O2 92.16(10) . 10_665
N1 In1 O2 87.84(10) . 10_665
O2 In1 O2 93.6(2) 19_665 10_665
O2 In1 O2 86.3(2) 16_556 10_665
O1 In1 O2 92.16(10) . .
N1 In1 O2 87.84(10) . .
O2 In1 O2 86.3(2) 19_665 .
O2 In1 O2 93.6(2) 16_556 .
O2 In1 O2 175.7(2) 10_665 .
N2 Co1 N2 91.7(2) 2_645 3_765
N2 Co1 N2 91.7(2) 2_645 .
N2 Co1 N2 91.7(2) 3_765 .
N2 Co1 Cl1 177.2(2) 2_645 2_645
N2 Co1 Cl1 90.20(14) 3_765 2_645
N2 Co1 Cl1 90.20(14) . 2_645
N2 Co1 O3 177.2(2) 2_645 2_645
N2 Co1 O3 90.20(14) 3_765 2_645
N2 Co1 O3 90.20(14) . 2_645
Cl1 Co1 O3 0.0 2_645 2_645
N2 Co1 Cl1 90.20(14) 2_645 3_765
N2 Co1 Cl1 177.2(2) 3_765 3_765
N2 Co1 Cl1 90.20(14) . 3_765
Cl1 Co1 Cl1 87.8(2) 2_645 3_765
O3 Co1 Cl1 87.8(2) 2_645 3_765
N2 Co1 O3 90.20(14) 2_645 3_765
N2 Co1 O3 177.2(2) 3_765 3_765
N2 Co1 O3 90.20(14) . 3_765
Cl1 Co1 O3 87.8 2_645 3_765
O3 Co1 O3 87.8(2) 2_645 3_765
Cl1 Co1 O3 0.0 3_765 3_765
N2 Co1 O3 90.20(14) 2_645 .
N2 Co1 O3 90.20(14) 3_765 .
N2 Co1 O3 177.2(2) . .
Cl1 Co1 O3 87.8 2_645 .
O3 Co1 O3 87.8(2) 2_645 .
Cl1 Co1 O3 87.8 3_765 .
O3 Co1 O3 87.8(2) 3_765 .
C1 O2 In1 134.5(4) . .
C3 C2 C3 119.1(7) 20_655 .
C3 C2 C1 120.4(3) 20_655 .
C3 C2 C1 120.4(3) . .
O2 C1 O2 125.7(6) 20_655 .
O2 C1 C2 117.1(3) 20_655 .
O2 C1 C2 117.1(3) . .
C2 C3 C3 120.4(3) . 8_556
C4 N2 N2 105.5(4) . 16_556
C4 N2 Co1 130.5(5) . .
N2 N2 Co1 124.03(15) 16_556 .
C4 N1 C4 102.4(8) 16_556 .
C4 N1 In1 128.8(4) 16_556 .
C4 N1 In1 128.8(4) . .
N2 C4 N1 113.3(6) . .
N2 C4 N3 121.1(8) . .
N1 C4 N3 125.6(8) . .
In1 O1 In1 120.003(1) 3_665 2_655
In1 O1 In1 120.0 3_665 .
In1 O1 In1 119.999(1) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0589(7) .
In1 N1 2.130(8) .
In1 O2 2.138(3) 19_665
In1 O2 2.138(3) 16_556
In1 O2 2.138(3) 10_665
In1 O2 2.138(3) .
Co1 N2 2.110(5) 2_645
Co1 N2 2.110(5) 3_765
Co1 N2 2.110(5) .
Co1 Cl1 2.369(7) 2_645
Co1 O3 2.369(7) 2_645
Co1 Cl1 2.369(7) 3_765
Co1 O3 2.369(7) 3_765
Co1 O3 2.369(7) .
O2 C1 1.261(5) .
C2 C3 1.369(7) 20_655
C2 C3 1.369(7) .
C2 C1 1.501(9) .
C1 O2 1.261(5) 20_655
C3 C3 1.399(11) 8_556
N2 C4 1.334(9) .
N2 N2 1.399(10) 16_556
N1 C4 1.355(8) 16_556
N1 C4 1.355(8) .
C4 N3 1.426(15) .
O1 In1 2.0588(7) 3_665
O1 In1 2.0588(7) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 0.250 618 122 ' '
2 0.667 0.333 0.750 617 122 ' '
_cod_duplicate_entry 4130918
