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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/4/13/09/4130917.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_4130917
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_sum            'C30 H18 Cl2 Co2 In3 N9 O17'
_chemical_formula_weight         1309.75
_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                   13.9050(6)
_cell_length_b                   13.9050(6)
_cell_length_c                   18.4663(8)
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.78
_cell_volume                     3092.1(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11821
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+9.5437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1061
_reflns_number_total             1233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-470
_cod_original_cell_volume        3092.1(3)
_cod_database_code               4130917
_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.
;
_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 -0.24905(2) 0.24905(2) 0.2500 0.01539(14) Uani 1 4 d S T P
Co1 Co 0.0000 0.0000 0.35738(5) 0.0160(2) Uani 1 6 d S T P
O1 O -0.3333 0.3333 0.2500 0.0173(15) Uani 1 12 d S T P
O3 O 0.08185(18) 0.1637(4) 0.43000(19) 0.0805(12) Uani 0.660(5) 2 d S T P
Cl1 Cl 0.08185(18) 0.1637(4) 0.43000(19) 0.0805(12) Uani 0.340(5) 2 d S T P
O2 O -0.1368(2) 0.3515(2) 0.33547(13) 0.0342(6) Uani 1 1 d . . .
C4 C -0.1251(2) 0.1251(2) 0.3068(3) 0.0325(12) Uani 1 2 d S T P
H4A H -0.1370 0.1370 0.3547 0.039 Uiso 1 2 calc R U P
C2 C -0.0542(5) 0.4729(2) 0.4334(3) 0.0339(12) Uani 1 2 d S T P
C1 C -0.1139(4) 0.4431(2) 0.3622(2) 0.0257(11) Uani 1 2 d S T P
C3 C -0.0271(5) 0.5713(4) 0.4668(2) 0.0590(15) Uani 1 1 d . . .
H3A H -0.0451 0.6204 0.4448 0.071 Uiso 1 1 calc R U .
N1 N -0.1593(2) 0.1593(2) 0.2500 0.0234(12) Uani 1 4 d S T P
N2 N -0.07249(17) 0.07249(17) 0.2874(2) 0.0302(10) Uani 1 2 d S T 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'
Cl Cl 0.1484 0.1585 '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'
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 180.0 . .
O1 In1 O2 93.12(7) . 10
N1 In1 O2 86.88(7) . 10
O1 In1 O2 93.12(7) . 19
N1 In1 O2 86.88(7) . 19
O2 In1 O2 93.02(15) 10 19
O1 In1 O2 93.12(7) . 16_556
N1 In1 O2 86.88(7) . 16_556
O2 In1 O2 86.64(15) 10 16_556
O2 In1 O2 173.77(13) 19 16_556
O1 In1 O2 93.12(7) . .
N1 In1 O2 86.88(7) . .
O2 In1 O2 173.77(13) 10 .
O2 In1 O2 86.64(15) 19 .
O2 In1 O2 93.03(15) 16_556 .
N2 Co1 N2 88.21(16) . 2
N2 Co1 N2 88.21(16) . 3
N2 Co1 N2 88.21(16) 2 3
N2 Co1 Cl1 177.70(15) . 3
N2 Co1 Cl1 90.14(10) 2 3
N2 Co1 Cl1 90.14(10) 3 3
N2 Co1 O3 177.70(15) . 3
N2 Co1 O3 90.14(10) 2 3
N2 Co1 O3 90.14(10) 3 3
Cl1 Co1 O3 0.0 3 3
N2 Co1 O3 90.14(10) . 2
N2 Co1 O3 90.14(10) 2 2
N2 Co1 O3 177.70(14) 3 2
Cl1 Co1 O3 91.5 3 2
O3 Co1 O3 91.46(12) 3 2
N2 Co1 Cl1 90.14(10) . 2
N2 Co1 Cl1 90.14(10) 2 2
N2 Co1 Cl1 177.70(14) 3 2
Cl1 Co1 Cl1 91.46(12) 3 2
O3 Co1 Cl1 91.46(12) 3 2
O3 Co1 Cl1 0.0(3) 2 2
N2 Co1 O3 90.14(10) . .
N2 Co1 O3 177.71(15) 2 .
N2 Co1 O3 90.14(10) 3 .
Cl1 Co1 O3 91.5 3 .
O3 Co1 O3 91.46(12) 3 .
O3 Co1 O3 91.46(12) 2 .
Cl1 Co1 O3 91.5 2 .
In1 O1 In1 120.0 3_455 2_565
In1 O1 In1 120.0 3_455 .
In1 O1 In1 120.000(1) 2_565 .
C1 O2 In1 133.5(2) . .
N2 C4 N1 112.4(5) . .
C3 C2 C3 118.8(5) 21_565 .
C3 C2 C1 120.6(2) 21_565 .
C3 C2 C1 120.6(2) . .
O2 C1 O2 126.1(4) . 21_565
O2 C1 C2 117.0(2) . .
O2 C1 C2 117.0(2) 21_565 .
C2 C3 C3 120.6(2) . 9_556
C4 N1 C4 103.6(6) 16_556 .
C4 N1 In1 128.2(3) 16_556 .
C4 N1 In1 128.2(3) . .
C4 N2 N2 105.8(3) . 16_556
C4 N2 Co1 127.7(4) . .
N2 N2 Co1 126.52(11) 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 2.0300(4) .
In1 N1 2.161(6) .
In1 O2 2.175(2) 10
In1 O2 2.175(2) 19
In1 O2 2.175(2) 16_556
In1 O2 2.175(2) .
Co1 N2 2.173(4) .
Co1 N2 2.173(4) 2
Co1 N2 2.173(4) 3
Co1 Cl1 2.384(4) 3
Co1 O3 2.384(4) 3
Co1 O3 2.384(4) 2
Co1 Cl1 2.384(4) 2
Co1 O3 2.384(4) .
O1 In1 2.0300(4) 3_455
O1 In1 2.0300(4) 2_565
O2 C1 1.250(3) .
C4 N2 1.316(6) .
C4 N1 1.334(6) .
C2 C3 1.371(5) 21_565
C2 C3 1.371(5) .
C2 C1 1.498(6) .
C1 O2 1.250(3) 21_565
C3 C3 1.389(8) 9_556
N1 C4 1.334(6) 16_556
N2 N2 1.380(8) 16_556
