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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/4/13/09/4130920.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_4130920
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 H24 Cl2 Co2 In3 N15 O17'
_chemical_formula_sum            'C30 H24 Cl2 Co2 In3 N15 O17'
_chemical_formula_weight         1399.86
_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                   14.1065(9)
_cell_length_b                   14.1065(9)
_cell_length_c                   18.2678(12)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.89
_cell_volume                     3148.2(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.079
_refine_diff_density_max         3.628
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²+10.5842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1188
_reflns_number_total             1520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-472
_cod_original_cell_volume        3148.1(5)
_cod_database_code               4130920
_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 0.49756(4) 0.24878(2) 0.2500 0.01585(19) Uani 1 4 d S T P
Co2 Co 0.0000 0.0000 0.35125(7) 0.0205(3) Uani 1 6 d S T P
O1 O 0.6667 0.3333 0.2500 0.0172(19) Uani 1 12 d S T P
O2 O 0.4916(2) 0.1415(3) 0.33569(15) 0.0254(7) Uani 1 1 d . . .
O3 O 0.0775(4) -0.0775(4) 0.4314(3) 0.118(4) Uani 0.60(2) 2 d S T P
Cl1 Cl 0.0775(4) -0.0775(4) 0.4314(3) 0.118(4) Uani 0.40(2) 2 d S T P
C4 C 0.2496(5) 0.1248(2) 0.3082(3) 0.0231(12) Uani 1 2 d S T P
C2 C 0.5277(3) 0.0553(5) 0.4331(3) 0.0215(12) Uani 1 2 d S T P
C1 C 0.5592(2) 0.1183(5) 0.3624(3) 0.0164(11) Uani 1 2 d S T P
C3 C 0.5969(4) 0.0271(6) 0.4663(3) 0.0544(18) Uani 1 1 d . U .
H3 H 0.6627 0.0443 0.4439 0.065 Uiso 1 1 calc R U .
N1 N 0.3202(5) 0.1601(2) 0.2500 0.0104(11) Uani 1 4 d S T P
N2 N 0.1453(4) 0.07266(19) 0.2885(3) 0.0220(10) Uani 1 2 d S T P
N3 N 0.2832(5) 0.1416(2) 0.3795(3) 0.0331(13) Uani 1 2 d S T P
H3A H 0.2356 0.1178 0.4142 0.040 Uiso 1 2 calc R U P
H3B H 0.3519 0.1760 0.3897 0.040 Uiso 1 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 O2 91.93(8) . 16_556
O1 In1 O2 91.93(8) . 21
O2 In1 O2 176.14(15) 16_556 21
O1 In1 O2 91.93(8) . 12
O2 In1 O2 86.41(18) 16_556 12
O2 In1 O2 93.46(18) 21 12
O1 In1 O2 91.93(8) . .
O2 In1 O2 93.46(18) 16_556 .
O2 In1 O2 86.41(18) 21 .
O2 In1 O2 176.14(15) 12 .
O1 In1 N1 180.0 . .
O2 In1 N1 88.07(8) 16_556 .
O2 In1 N1 88.07(8) 21 .
O2 In1 N1 88.07(8) 12 .
O2 In1 N1 88.07(8) . .
N2 Co2 N2 93.37(18) 3 .
N2 Co2 N2 93.37(18) 3 2
N2 Co2 N2 93.37(18) . 2
N2 Co2 Cl1 175.1(2) 3 2
N2 Co2 Cl1 89.98(14) . 2
N2 Co2 Cl1 89.98(14) 2 2
N2 Co2 O3 175.1(2) 3 2
N2 Co2 O3 89.98(14) . 2
N2 Co2 O3 89.98(14) 2 2
Cl1 Co2 O3 0.0 2 2
N2 Co2 O3 89.98(14) 3 .
N2 Co2 O3 89.98(14) . .
N2 Co2 O3 175.1(2) 2 .
Cl1 Co2 O3 86.5 2 .
O3 Co2 O3 86.5(2) 2 .
N2 Co2 O3 89.98(14) 3 3
N2 Co2 O3 175.1(2) . 3
N2 Co2 O3 89.98(14) 2 3
Cl1 Co2 O3 86.5 2 3
O3 Co2 O3 86.5(2) 2 3
O3 Co2 O3 86.5(2) . 3
N2 Co2 Cl1 89.98(14) 3 3
N2 Co2 Cl1 175.1(2) . 3
N2 Co2 Cl1 89.98(14) 2 3
Cl1 Co2 Cl1 86.5(2) 2 3
O3 Co2 Cl1 86.5(2) 2 3
O3 Co2 Cl1 86.5 . 3
O3 Co2 Cl1 0.0(6) 3 3
In1 O1 In1 120.0 2_655 .
In1 O1 In1 120.001(1) 2_655 3_665
In1 O1 In1 120.0 . 3_665
C1 O2 In1 134.6(3) . .
N2 C4 N3 123.3(5) . .
N2 C4 N1 113.2(5) . .
N3 C4 N1 123.5(5) . .
C3 C2 C3 118.5(5) 20_655 .
C3 C2 C1 120.7(3) 20_655 .
C3 C2 C1 120.7(3) . .
O2 C1 O2 126.3(5) . 20_655
O2 C1 C2 116.8(2) . .
O2 C1 C2 116.8(2) 20_655 .
C2 C3 C3 120.7(3) . 8_556
C4 N1 C4 102.0(6) 16_556 .
C4 N1 In1 129.0(3) 16_556 .
C4 N1 In1 129.0(3) . .
C4 N2 N2 105.8(3) . 16_556
C4 N2 Co2 131.4(4) . .
N2 N2 Co2 122.85(13) 16_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0659(6) .
In1 O2 2.150(3) 16_556
In1 O2 2.150(3) 21
In1 O2 2.150(3) 12
In1 O2 2.150(3) .
In1 N1 2.167(6) .
Co2 N2 2.113(5) 3
Co2 N2 2.113(5) .
Co2 N2 2.113(5) 2
Co2 Cl1 2.393(8) 2
Co2 O3 2.393(8) 2
Co2 O3 2.393(8) .
Co2 O3 2.393(8) 3
Co2 Cl1 2.393(8) 3
O1 In1 2.0659(6) 2_655
O1 In1 2.0660(6) 3_665
O2 C1 1.250(4) .
C4 N2 1.324(7) .
C4 N3 1.366(7) .
C4 N1 1.369(7) .
C2 C3 1.367(5) 20_655
C2 C3 1.367(5) .
C2 C1 1.503(7) .
C1 O2 1.250(4) 20_655
C3 C3 1.397(9) 8_556
N1 C4 1.369(7) 16_556
N2 N2 1.407(9) 16_556
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 0.250 623 3 ' '
2 0.667 0.333 0.750 623 3 ' '
