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#$Date: 2021-07-09 00:16:40 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518869.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_4518869
loop_
_publ_author_name
'Hong, Anh N.'
'Yang, Huajun'
'Li, Tong'
'Wang, Yong'
'Wang, Yanxiang'
'Jia, Xiaoxia'
'Zhou, Angel'
'Kusumoputro, Emily'
'Li, Jinping'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Pore-Space Partition and Optimization for Propane-Selective
 High-Performance Propane/Propylene Separation
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.1c10391
_journal_year                    2021
_chemical_formula_sum            'C54 H30 Co1.98 N6 O13 V1.02'
_chemical_formula_weight         1139.48
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.799(5)
_cell_length_b                   16.799(5)
_cell_length_c                   20.706(7)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.706
_cell_measurement_theta_min      4.818
_cell_volume                     5061(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.007
_diffrn_reflns_theta_max         22.007
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    0.748
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1154
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1072P)²+27.8844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                931
_reflns_number_total             1212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c10391_si_002.cif
_cod_data_source_block           CPM-734t
_cod_original_cell_volume        5060(3)
_cod_database_code               4518869
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.73397(6) 0.46793(12) 0.2500 0.0342(8) Uani 0.66(6) 4 d S T P . .
V01 V 0.73397(6) 0.46793(12) 0.2500 0.0342(8) Uani 0.34(6) 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.034(4) Uani 1 12 d S T P . .
O11 O 0.8223(3) 0.4771(3) 0.3193(3) 0.0629(18) Uani 1 1 d . . . . .
N21 N 0.8092(4) 0.6185(7) 0.2500 0.074(5) Uani 1 4 d S T P . .
N22 N 1.0469(4) 0.9531(4) 0.2500 0.118(8) Uani 1 4 d S T P . .
C11 C 0.8442(7) 0.4221(3) 0.3413(5) 0.049(3) Uiso 1 2 d S . P . .
C12 C 0.9051(11) 0.4525(5) 0.4012(7) 0.098(5) Uiso 1 2 d S . P . .
C13 C 0.9305(10) 0.5337(10) 0.4269(7) 0.156(6) Uiso 1 1 d . . . . .
H13 H 0.8957 0.5557 0.4070 0.188 Uiso 1 1 calc R U . . .
C14 C 1.0000 0.5382(8) 0.5000 0.100(5) Uiso 1 2 d S . P . .
C15 C 1.0120(15) 0.6130(14) 0.5282(8) 0.094(6) Uiso 0.5 1 d . . P . .
H15 H 0.9915 0.6545 0.5216 0.113 Uiso 0.5 1 calc R U P . .
C21 C 0.7662(7) 0.6656(7) 0.2500 0.102(6) Uani 1 2 d S T P . .
H21 H 0.7023 0.6334 0.2500 0.123 Uiso 1 2 calc R U P . .
C22 C 0.8107(7) 0.7596(7) 0.2500 0.115(7) Uani 1 2 d S T P . .
H22 H 0.7769 0.7897 0.2500 0.138 Uiso 1 2 calc R U P . .
C23 C 0.9047(5) 0.8094(10) 0.2500 0.099(8) Uani 1 4 d S T P . .
C24 C 0.9551(5) 0.9102(10) 0.2500 0.101(9) Uani 1 4 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'
Co Co 0.3494 0.9721 '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'
V V 0.3005 0.5294 '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
_geom_angle_publ_flag
O1 Co01 O11 93.82(14) . 11_655 ?
O1 Co01 O11 93.82(14) . 20_655 ?
O11 Co01 O11 90.9(3) 11_655 20_655 ?
O1 Co01 O11 93.82(14) . 16_556 ?
O11 Co01 O11 88.6(3) 11_655 16_556 ?
O11 Co01 O11 172.4(3) 20_655 16_556 ?
O1 Co01 O11 93.82(14) . . ?
O11 Co01 O11 172.4(3) 11_655 . ?
O11 Co01 O11 88.6(3) 20_655 . ?
O11 Co01 O11 90.9(3) 16_556 . ?
O1 Co01 N21 180.0 . . ?
O11 Co01 N21 86.18(14) 11_655 . ?
O11 Co01 N21 86.18(14) 20_655 . ?
O11 Co01 N21 86.18(14) 16_556 . ?
O11 Co01 N21 86.18(14) . . ?
V01 O1 Co01 0.0 3_665 3_665 ?
V01 O1 V01 120.000(1) 3_665 2_655 ?
Co01 O1 V01 120.000(1) 3_665 2_655 ?
V01 O1 Co01 120.0 3_665 2_655 ?
Co01 O1 Co01 120.000(1) 3_665 2_655 ?
V01 O1 Co01 0.0 2_655 2_655 ?
V01 O1 Co01 120.0 3_665 . ?
Co01 O1 Co01 120.0 3_665 . ?
V01 O1 Co01 120.0 2_655 . ?
Co01 O1 Co01 120.0 2_655 . ?
C11 O11 Co01 133.4(5) . . ?
C21 N21 C21 117.0(12) 20_655 . ?
C21 N21 Co01 121.5(6) 20_655 . ?
C21 N21 Co01 121.5(6) . . ?
C24 N22 C24 115.7(15) 2_765 . ?
O11 C11 O11 126.6(9) . 21 ?
O11 C11 C12 116.7(5) . . ?
O11 C11 C12 116.7(5) 21 . ?
C13 C12 C13 121.1(19) . 21 ?
C13 C12 C11 119.4(10) . . ?
C13 C12 C11 119.4(10) 21 . ?
C12 C13 C15 146.4(18) . 9_766 ?
C12 C13 H13 106.8 . . ?
C15 C13 H13 106.8 9_766 . ?
C14 C14 C15 152.2(8) 13_766 . ?
C14 C14 C15 152.2(8) 13_766 9_766 ?
C15 C14 C15 55.6(16) . 9_766 ?
C14 C14 C13 105.6(6) 13_766 9_766 ?
C15 C14 C13 48.1(9) . 9_766 ?
C15 C14 C13 101.0(12) 9_766 9_766 ?
C14 C15 C13 88.1(13) . 9_766 ?
C14 C15 H15 135.9 . . ?
C13 C15 H15 135.9 9_766 . ?
N21 C21 C22 123.3(10) . . ?
N21 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C22 116.0(13) . 20_655 ?
C22 C23 C24 122.0(7) . . ?
C22 C23 C24 122.0(7) 20_655 . ?
N22 C24 N22 124.3(15) 3_675 . ?
N22 C24 C23 117.9(8) 3_675 . ?
N22 C24 C23 117.9(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 1.9582(18) . ?
Co01 O11 2.013(5) 11_655 ?
Co01 O11 2.013(5) 20_655 ?
Co01 O11 2.013(5) 16_556 ?
Co01 O11 2.013(5) . ?
Co01 N21 2.190(11) . ?
O1 V01 1.9582(18) 3_665 ?
O1 Co01 1.9582(18) 3_665 ?
O1 V01 1.9582(18) 2_655 ?
O1 Co01 1.9582(18) 2_655 ?
O11 C11 1.241(6) . ?
N21 C21 1.311(12) 20_655 ?
N21 C21 1.311(12) . ?
N22 C24 1.336(9) 2_765 ?
N22 C24 1.336(9) . ?
C11 O11 1.241(6) 21 ?
C11 C12 1.523(18) . ?
C12 C13 1.321(15) . ?
C12 C13 1.321(15) 21 ?
C13 C15 1.41(2) 9_766 ?
C13 H13 0.9300 . ?
C14 C14 1.28(3) 13_766 ?
C14 C15 1.306(19) . ?
C14 C15 1.306(19) 9_766 ?
C14 C13 1.889(16) 9_766 ?
C15 C13 1.41(2) 9_766 ?
C15 H15 0.9300 . ?
C21 C22 1.368(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(13) . ?
C22 H22 0.9300 . ?
C23 C22 1.369(13) 20_655 ?
C23 C24 1.47(2) . ?
C24 N22 1.336(9) 3_675 ?
