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#$Date: 2019-11-25 15:58:50 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130924.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_4130924
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         'C42 H6 Cl4 Co2 In3 N9 O16'
_chemical_formula_sum            'C42 H6 Cl4 Co2 In3 N9 O16'
_chemical_formula_weight         1496.68
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 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                   13.8392(10)
_cell_length_b                   13.8392(10)
_cell_length_c                   23.2690(18)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.94
_cell_volume                     3859.5(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15785
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.194
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    1.493
_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            pink
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0545
_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)+(0.0871P)²+3.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1500
_reflns_number_total             2326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-479
_cod_original_cell_volume        3859.5(6)
_cod_database_code               4130924
_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'
'-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_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 0.75120(3) 0.24880(3) 0.2500 0.0488(3) Uani 1 2 d S T P A 1
Co1 Co 1.0000 0.0000 0.33266(10) 0.0659(7) Uani 1 3 d S T P A 1
O1 O 0.6667 0.3333 0.2500 0.031(2) Uani 1 6 d S T P A 1
N1 N 0.9281(6) 0.0719(6) 0.2793(4) 0.074(3) Uani 1 1 d . . . A 1
N2 N 0.8402(4) 0.1598(4) 0.2500 0.063(3) Uani 1 2 d S T P A 1
O3 O 0.8625(5) 0.3490(5) 0.3174(3) 0.0678(17) Uani 1 1 d . . . A 1
O2 O 0.6502(5) 0.1373(5) 0.3175(3) 0.0702(17) Uani 1 1 d . . . A 1
C1 C 0.5594(9) 0.1188(7) 0.3391(4) 0.064(3) Uani 1 1 d . . . A 1
C2 C 0.8748(6) 0.1251(6) 0.2946(5) 0.069(3) Uani 1 1 d . . . A 1
H2 H 0.8629 0.1369 0.3327 0.083 Uiso 1 1 calc R U . A 1
Cl2 Cl 0.0000 0.0000 0.5000 0.0759(17) Uani 1 6 d S T P B 1
C3 C 0.5097(14) 0.0674(13) 0.3996(8) 0.061(5) Uani 0.495(17) 1 d D U P A 1
C4 C 0.5838(15) 0.0510(13) 0.4327(6) 0.076(6) Uani 0.495(17) 1 d D U P A 1
C5 C 0.5512(9) 0.0104(17) 0.4889(6) 0.065(6) Uani 0.495(17) 1 d D U P A 1
C6 C 0.3756(14) 0.0054(16) 0.4756(7) 0.083(6) Uani 0.495(17) 1 d D U P A 1
C7 C 0.4059(15) 0.0455(14) 0.4196(7) 0.080(6) Uani 0.495(17) 1 d D U P A 1
C8 C 0.5577(13) 0.0662(13) 0.4004(8) 0.061(5) Uani 0.505(17) 1 d D U P A -1
C9 C 0.6409(16) 0.0447(14) 0.4186(7) 0.082(6) Uani 0.505(17) 1 d D U P A -1
C10 C 0.6304(13) 0.0055(13) 0.4749(6) 0.083(6) Uani 0.505(17) 1 d D U P A -1
C11 C 0.5412(11) -0.0107(16) 0.5104(6) 0.068(6) Uani 0.505(17) 1 d D U P A -1
C12 C 0.4682(15) 0.0519(17) 0.4334(6) 0.084(7) Uani 0.505(17) 1 d D U P A -1
O4 O 1.0770(5) 0.1530(6) 0.3919(4) 0.188(5) Uani 0.49(3) 1 d . U P A 1
Cl1 Cl 1.0770(5) 0.1530(6) 0.3919(4) 0.188(5) Uani 0.51(3) 1 d . U P A 1
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 N2 180.0 . .
O1 In1 O3 93.56(14) . .
N2 In1 O3 86.44(14) . .
O1 In1 O3 93.56(14) . 4_665
N2 In1 O3 86.44(14) . 4_665
O3 In1 O3 172.9(3) . 4_665
O1 In1 O2 93.34(15) . .
N2 In1 O2 86.66(15) . .
O3 In1 O2 85.9(2) . .
O3 In1 O2 93.7(3) 4_665 .
O1 In1 O2 93.34(15) . 4_665
N2 In1 O2 86.66(15) . 4_665
O3 In1 O2 93.7(3) . 4_665
O3 In1 O2 85.9(2) 4_665 4_665
O2 In1 O2 173.3(3) . 4_665
N1 Co1 N1 89.3(3) 2_645 3_765
N1 Co1 N1 89.3(3) 2_645 .
N1 Co1 N1 89.3(3) 3_765 .
N1 Co1 Cl1 91.4(3) 2_645 3_765
N1 Co1 Cl1 91.7(3) 3_765 3_765
N1 Co1 Cl1 178.9(3) . 3_765
N1 Co1 O4 91.4(3) 2_645 3_765
N1 Co1 O4 91.7(3) 3_765 3_765
N1 Co1 O4 178.9(3) . 3_765
Cl1 Co1 O4 0.0 3_765 3_765
N1 Co1 O4 178.9(3) 2_645 .
N1 Co1 O4 91.4(3) 3_765 .
N1 Co1 O4 91.7(3) . .
Cl1 Co1 O4 87.6 3_765 .
O4 Co1 O4 87.6(3) 3_765 .
N1 Co1 O4 91.7(3) 2_645 2_645
N1 Co1 O4 178.9(3) 3_765 2_645
N1 Co1 O4 91.4(3) . 2_645
Cl1 Co1 O4 87.6 3_765 2_645
O4 Co1 O4 87.6(4) 3_765 2_645
O4 Co1 O4 87.6(4) . 2_645
N1 Co1 Cl1 91.7(3) 2_645 2_645
N1 Co1 Cl1 178.9(3) 3_765 2_645
N1 Co1 Cl1 91.4(3) . 2_645
Cl1 Co1 Cl1 87.6(4) 3_765 2_645
O4 Co1 Cl1 87.6(4) 3_765 2_645
O4 Co1 Cl1 87.6 . 2_645
O4 Co1 Cl1 0.0(6) 2_645 2_645
In1 O1 In1 120.0 . 3_665
In1 O1 In1 120.0 . 2_655
In1 O1 In1 120.0 3_665 2_655
C2 N1 N1 105.7(6) . 4_665
C2 N1 Co1 128.5(7) . .
N1 N1 Co1 125.8(2) 4_665 .
C2 N2 C2 102.7(10) . 4_665
C2 N2 In1 128.7(5) . .
C2 N2 In1 128.7(5) 4_665 .
C1 O3 In1 131.2(5) 2_655 .
C1 O2 In1 131.5(5) . .
O2 C1 O3 128.2(7) . 3_665
O2 C1 C3 128.1(10) . .
O3 C1 C3 103.7(9) 3_665 .
O2 C1 C8 103.6(9) . .
O3 C1 C8 128.2(10) 3_665 .
C3 C1 C8 24.5(5) . .
N1 C2 N2 113.0(9) . .
C8 C3 C12 118(3) . .
C8 C3 C4 33.1(19) . .
C12 C3 C4 85.1(17) . .
C8 C3 C7 155(3) . .
C12 C3 C7 38.6(12) . .
C4 C3 C7 123.0(16) . .
C8 C3 C1 80(2) . .
C12 C3 C1 159.8(19) . .
C4 C3 C1 112.2(13) . .
C7 C3 C1 124.7(12) . .
C9 C4 C8 101.2(18) . .
C9 C4 C3 124.9(15) . .
C8 C4 C3 24.1(11) . .
C9 C4 C5 114.8(15) . .
C8 C4 C5 141.5(19) . .
C3 C4 C5 117.8(16) . .
C9 C4 C10 66.9(12) . .
C8 C4 C10 164(2) . .
C3 C4 C10 162.4(14) . .
C5 C4 C10 48.1(7) . .
C9 C4 C12 158.8(18) . .
C8 C4 C12 59.4(11) . .
C3 C4 C12 35.4(10) . .
C5 C4 C12 82.7(13) . .
C10 C4 C12 130.1(11) . .
C9 C4 C11 112.3(14) . .
C8 C4 C11 143.3(16) . .
C3 C4 C11 119.8(13) . .
C5 C4 C11 2.8(8) . .
C10 C4 C11 45.6(5) . .
C12 C4 C11 84.9(9) . .
C11 C5 C10 102.2(19) . .
C11 C5 C5 66.6(10) . 7_656
C10 C5 C5 166(3) . 7_656
C11 C5 C6 53.4(16) . 7_656
C10 C5 C6 52.5(10) . 7_656
C5 C5 C6 119.2(17) 7_656 7_656
C11 C5 C4 170(3) . .
C10 C5 C4 69.1(11) . .
C5 C5 C4 120.9(18) 7_656 .
C6 C5 C4 119.8(11) 7_656 .
C11 C5 C9 146(2) . .
C10 C5 C9 44.7(8) . .
C5 C5 C9 144.2(17) 7_656 .
C6 C5 C9 96.3(9) 7_656 .
C4 C5 C9 24.6(7) . .
C11 C5 C12 134.4(13) . .
C10 C5 C12 121.6(12) . .
C5 C5 C12 68.1(11) 7_656 .
C6 C5 C12 171.3(14) 7_656 .
C4 C5 C12 52.9(10) . .
C9 C5 C12 77.0(8) . .
C7 C6 C5 120.9(15) . 7_656
C7 C6 C12 35.6(9) . .
C5 C6 C12 85.6(12) 7_656 .
C12 C7 C3 41.3(13) . .
C12 C7 C6 77.6(17) . .
C3 C7 C6 118.1(17) . .
C12 C7 C8 34.1(10) . .
C3 C7 C8 7.9(9) . .
C6 C7 C8 110.3(13) . .
C3 C8 C4 123(3) . .
C3 C8 C12 36(2) . .
C4 C8 C12 86.4(18) . .
C3 C8 C9 161(3) . .
C4 C8 C9 39.3(12) . .
C12 C8 C9 125.2(17) . .
C3 C8 C1 76(2) . .
C4 C8 C1 159.0(17) . .
C12 C8 C1 111.6(13) . .
C9 C8 C1 123.1(12) . .
C3 C8 C7 16.6(19) . .
C4 C8 C7 106.9(16) . .
C12 C8 C7 20.9(7) . .
C9 C8 C7 144.4(14) . .
C1 C8 C7 92.2(10) . .
C4 C9 C8 39.5(12) . .
C4 C9 C10 76.8(17) . .
C8 C9 C10 115.7(17) . .
C4 C9 C5 40.6(11) . .
C8 C9 C5 79.4(13) . .
C10 C9 C5 36.3(9) . .
C5 C10 C9 99.0(16) . .
C5 C10 C11 22.9(8) . .
C9 C10 C11 121.6(16) . .
C5 C10 C4 62.8(11) . .
C9 C10 C4 36.3(9) . .
C11 C10 C4 85.6(12) . .
C5 C11 C10 54.9(16) . .
C5 C11 C4 7(2) . .
C10 C11 C4 48.8(10) . .
C7 C12 C3 100.1(18) . .
C7 C12 C8 125.0(16) . .
C3 C12 C8 25.4(10) . .
C7 C12 C6 66.8(13) . .
C3 C12 C6 163(2) . .
C8 C12 C6 161.3(16) . .
C7 C12 C4 157(2) . .
C3 C12 C4 59.5(11) . .
C8 C12 C4 34.1(10) . .
C6 C12 C4 130.7(12) . .
C7 C12 C5 151.8(16) . .
C3 C12 C5 103.7(14) . .
C8 C12 C5 78.4(11) . .
C6 C12 C5 86.8(8) . .
C4 C12 C5 44.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0262(7) .
In1 N2 2.133(9) .
In1 O3 2.150(6) .
In1 O3 2.150(6) 4_665
In1 O2 2.156(6) .
In1 O2 2.156(6) 4_665
Co1 N1 2.125(7) 2_645
Co1 N1 2.125(7) 3_765
Co1 N1 2.125(7) .
Co1 Cl1 2.294(8) 3_765
Co1 O4 2.294(8) 3_765
Co1 O4 2.294(8) .
Co1 O4 2.294(8) 2_645
Co1 Cl1 2.294(8) 2_645
O1 In1 2.0262(7) 3_665
O1 In1 2.0262(7) 2_655
N1 C2 1.325(10) .
N1 N1 1.361(17) 4_665
N2 C2 1.330(10) .
N2 C2 1.330(10) 4_665
O3 C1 1.265(11) 2_655
O2 C1 1.255(11) .
C1 O3 1.265(11) 3_665
C1 C3 1.57(2) .
C1 C8 1.60(2) .
C3 C8 0.674(14) .
C3 C12 0.93(2) .
C3 C4 1.388(10) .
C3 C7 1.392(10) .
C4 C9 0.899(19) .
C4 C8 0.90(2) .
C4 C5 1.407(10) .
C4 C10 1.48(2) .
C4 C12 1.61(2) .
C4 C11 1.961(17) .
C5 C11 0.559(16) .
C5 C10 1.177(17) .
C5 C5 1.397(10) 7_656
C5 C6 1.406(10) 7_656
C5 C9 1.96(2) .
C5 C12 2.00(2) .
C6 C7 1.395(10) .
C6 C5 1.406(10) 7_656
C6 C12 1.48(2) .
C7 C12 0.883(19) .
C7 C8 2.024(17) .
C8 C12 1.385(10) .
C8 C9 1.392(10) .
C9 C10 1.397(10) .
C10 C11 1.406(9) .
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 0.250 692 153 ' '
2 0.125 0.250 0.529 11 2 ' '
3 0.125 0.250 0.971 11 2 ' '
4 0.125 0.875 0.529 11 2 ' '
5 0.125 0.875 0.971 11 2 ' '
6 0.250 0.125 0.029 11 2 ' '
7 0.250 0.125 0.471 11 2 ' '
8 0.667 0.333 0.750 692 153 ' '
9 0.750 0.875 0.529 11 2 ' '
10 0.750 0.875 0.971 11 2 ' '
11 0.875 0.125 0.029 11 2 ' '
12 0.875 0.125 0.471 11 2 ' '
13 0.875 0.750 0.029 11 2 ' '
14 0.875 0.750 0.471 11 2 ' '
