#------------------------------------------------------------------------------
#$Date: 2020-01-28 01:44:48 +0200 (Tue, 28 Jan 2020) $
#$Revision: 247267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/40/4134049.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_4134049
loop_
_publ_author_name
'Yang, Huajun'
'Wang, Yanxiang'
'Krishna, Rajamani'
'Jia, Xiaoxia'
'Wang, Yong'
'Hong, Anh N.'
'Dang, Candy'
'Castillo, Henry E.'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Pore-Space-Partition-Enabled Exceptional Ethane Uptake and
 Ethane-Selective Ethane--Ethylene Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12924
_journal_year                    2020
_chemical_formula_sum            'C42 H24 Co2 N6 O13 V'
_chemical_formula_weight         989.47
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.89(2)
_cell_length_b                   16.89(2)
_cell_length_c                   14.94(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3691(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.987
_diffrn_reflns_theta_max         19.987
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_F_000             998
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0443
_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)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                517
_reflns_number_total             689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12924_si_002.cif
_cod_data_source_block           pacs_CoV_bdc_tpt
_cod_original_cell_volume        3693(12)
_cod_database_code               4134049
_shelx_shelxl_version_number     2016/6
_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 0.26563(5) 0.73437(5) 0.750000 0.0196(5) Uani 0.6667 4 d S T P A 1
V01 V 0.26563(5) 0.73437(5) 0.750000 0.0196(5) Uani 0.3333 4 d S T P A 2
O1 O 0.333333 0.666667 0.750000 0.032(3) Uani 1 12 d S T P . .
O11 O 0.1769(2) 0.6545(2) 0.6551(2) 0.0429(12) Uani 1 1 d . . . . .
C12 C 0.0711(5) 0.5356(2) 0.5609(5) 0.033(2) Uani 1 2 d S T P . .
C13 C 0.0355(5) 0.4484(4) 0.5303(5) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.059340 0.412514 0.550440 0.092 Uiso 1 1 calc R U . . .
N21 N 0.1905(3) 0.8095(3) 0.750000 0.033(2) Uani 1 4 d S T P . .
C22 C 0.0504(5) 0.8111(5) 0.750000 0.051(3) Uani 1 2 d S T P . .
H22 H -0.013146 0.778239 0.750000 0.061 Uiso 1 2 calc R U P A .
N22 N -0.0470(3) 0.9060(5) 0.750000 0.048(3) Uani 1 4 d S T P A .
C23 C 0.0956(4) 0.9044(4) 0.750000 0.042(3) Uani 1 4 d S T P A .
C24 C 0.0453(4) 0.9547(4) 0.750000 0.047(3) Uani 1 4 d S T P . .
C21 C 0.0989(5) 0.7661(5) 0.750000 0.049(3) Uani 1 2 d S T P A .
H21 H 0.066852 0.702559 0.750000 0.059 Uiso 1 2 calc R U P . .
C11 C 0.1488(5) 0.5744(2) 0.6310(5) 0.031(2) Uani 1 2 d S T P A .
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
O1 Co01 O11 93.68(10) . .
O1 Co01 O11 93.68(10) . 10_666
O11 Co01 O11 172.6(2) . 10_666
O1 Co01 O11 93.68(10) . 19_665
O11 Co01 O11 90.0(2) . 19_665
O11 Co01 O11 89.5(3) 10_666 19_665
O1 Co01 O11 93.68(10) . 16_557
O11 Co01 O11 89.5(3) . 16_557
O11 Co01 O11 90.0(2) 10_666 16_557
O11 Co01 O11 172.6(2) 19_665 16_557
O1 Co01 N21 180.00(5) . .
O11 Co01 N21 86.32(10) . .
O11 Co01 N21 86.32(10) 10_666 .
O11 Co01 N21 86.32(10) 19_665 .
O11 Co01 N21 86.32(10) 16_557 .
O1 V01 O11 93.68(10) . .
O1 V01 O11 93.68(10) . 10_666
O11 V01 O11 172.6(2) . 10_666
O1 V01 O11 93.68(10) . 19_665
O11 V01 O11 90.0(2) . 19_665
O11 V01 O11 89.5(3) 10_666 19_665
O1 V01 O11 93.68(10) . 16_557
O11 V01 O11 89.5(3) . 16_557
O11 V01 O11 90.0(2) 10_666 16_557
O11 V01 O11 172.6(2) 19_665 16_557
O1 V01 N21 180.00(5) . .
O11 V01 N21 86.32(10) . .
O11 V01 N21 86.32(10) 10_666 .
O11 V01 N21 86.32(10) 19_665 .
O11 V01 N21 86.32(10) 16_557 .
Co01 O1 Co01 119.998(1) . 3_565
V01 O1 Co01 120.0 . 2_665
Co01 O1 Co01 120.0 . 2_665
Co01 O1 Co01 120.0 3_565 2_665
C11 O11 Co01 133.3(4) . .
C11 O11 V01 133.3(4) . .
C13 C12 C13 118.7(7) . 21_565
C13 C12 C11 120.6(3) . .
C13 C12 C11 120.6(3) 21_565 .
C12 C13 C13 120.6(3) . 9_556
C12 C13 H13 119.7 . .
C13 C13 H13 119.7 9_556 .
C21 N21 C21 116.5(9) . 19_665
C21 N21 V01 121.7(4) . .
C21 N21 V01 121.7(4) 19_665 .
C21 N21 Co01 121.7(4) . .
C21 N21 Co01 121.7(4) 19_665 .
C23 C22 C21 119.8(8) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 N22 C24 116.4(11) . 3_465
C22 C23 C22 117.9(10) 19_665 .
C22 C23 C24 121.1(5) 19_665 .
C22 C23 C24 121.1(5) . .
N22 C24 N22 123.6(11) . 2_675
N22 C24 C23 118.2(6) . .
N22 C24 C23 118.2(6) 2_675 .
N21 C21 C22 123.0(7) . .
N21 C21 H21 118.5 . .
C22 C21 H21 118.5 . .
O11 C11 O11 127.7(7) 21_565 .
O11 C11 C12 116.1(4) 21_565 .
O11 C11 C12 116.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O1 1.981(3) .
Co01 O11 2.014(4) .
Co01 O11 2.014(4) 10_666
Co01 O11 2.014(4) 19_665
Co01 O11 2.014(4) 16_557
Co01 N21 2.199(8) .
V01 O1 1.981(3) .
V01 O11 2.014(4) .
V01 O11 2.014(4) 10_666
V01 O11 2.014(4) 19_665
V01 O11 2.014(4) 16_557
V01 N21 2.199(8) .
O11 C11 1.243(4) .
C12 C13 1.361(6) .
C12 C13 1.361(6) 21_565
C12 C11 1.545(10) .
C13 C13 1.378(11) 9_556
C13 H13 0.9300 .
N21 C21 1.341(8) .
N21 C21 1.341(8) 19_665
C22 C23 1.366(9) .
C22 C21 1.368(10) .
C22 H22 0.9300 .
N22 C24 1.351(6) .
N22 C24 1.351(6) 3_465
C23 C24 1.471(14) .
C21 H21 0.9300 .
