#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:05:11 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516631.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_4516631
loop_
_publ_author_name
'Wang, Hai-Hua'
'Hou, Lei'
'Li, Yong-Zhi'
'Jiang, Chen-Yu'
'Wang, Yao-Yu'
'Zhu, Zhonghua'
_publ_section_title
;
 Porous MOF with Highly Efficient Selectivity and Chemical Conversion for
 CO₂.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              17969
_journal_page_last               17976
_journal_paper_doi               10.1021/acsami.7b03835
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C15 H12 Co2 N4 O7'
_chemical_formula_weight         478.15
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.867(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.882(9)
_cell_length_b                   10.203(3)
_cell_length_c                   13.579(4)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.76
_cell_volume                     4453(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10627
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.067
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+484.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.2957
_reflns_number_gt                2442
_reflns_number_total             3912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b03835_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4516631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3765(4) 0.2931(13) 0.7486(12) 0.027(3) Uani 1 1 d U
C2 C 0.3602(4) 0.1582(16) 0.7357(12) 0.033(4) Uani 1 1 d .
C3 C 0.3824(4) 0.0518(14) 0.7546(13) 0.036(4) Uani 1 1 d .
H3 H 0.4112 0.0602 0.7801 0.043 Uiso 1 1 calc R
C4 C 0.3653(5) -0.0770(15) 0.7386(14) 0.041(4) Uani 1 1 d .
C5 C 0.3237(4) -0.0970(17) 0.6956(13) 0.044(4) Uani 1 1 d .
H5 H 0.3120 -0.1803 0.6814 0.053 Uiso 1 1 calc R
C6 C 0.2984(4) 0.0234(17) 0.6728(12) 0.036(4) Uani 1 1 d .
C7 C 0.3154(4) 0.1375(14) 0.6909(12) 0.031(3) Uani 1 1 d U
H7 H 0.2982 0.2107 0.6744 0.037 Uiso 1 1 calc R
C8 C 0.3945(4) -0.1959(16) 0.7661(14) 0.040(4) Uani 1 1 d .
C9 C 0.2512(3) 0.0048(14) 0.6264(12) 0.030(3) Uani 1 1 d U
C10 C 0.2301(4) -0.0709(16) 0.5366(14) 0.042(3) Uani 1 1 d U
H10 H 0.2448 -0.1189 0.5046 0.050 Uiso 1 1 calc R
C11 C 0.1867(4) -0.0743(16) 0.4946(14) 0.042(3) Uani 1 1 d U
H11 H 0.1725 -0.1264 0.4353 0.050 Uiso 1 1 calc R
C12 C 0.1649(3) -0.0023(14) 0.5395(10) 0.026(3) Uani 1 1 d .
C13 C 0.1864(4) 0.0721(16) 0.6332(14) 0.045(4) Uani 1 1 d .
H13 H 0.1718 0.1193 0.6659 0.055 Uiso 1 1 calc R
C14 C 0.2305(4) 0.0734(19) 0.6761(15) 0.054(5) Uani 1 1 d .
H14 H 0.2452 0.1209 0.7377 0.065 Uiso 1 1 calc R
C15 C 0.1179(3) -0.0122(10) 0.4927(8) 0.016(2) Uani 1 1 d DU
N1 N 0.0952(3) 0.0003(11) 0.5529(8) 0.031(2) Uani 1 1 d DU
N2 N 0.0561(3) -0.0022(10) 0.4780(9) 0.029(2) Uani 1 1 d DU
N3 N 0.0562(3) -0.0129(10) 0.3836(9) 0.029(3) Uani 1 1 d D
N4 N 0.0950(3) -0.0171(11) 0.3875(8) 0.028(3) Uani 1 1 d D
O1 O 0.4163(3) 0.3048(9) 0.7883(9) 0.037(2) Uani 1 1 d U
O1W O -0.0059(4) 0.2035(17) 0.4725(11) 0.079(5) Uani 1 1 d .
H1W2 H -0.0193 0.2164 0.4060 0.119 Uiso 1 1 d R
H1W1 H 0.0180 0.2389 0.4925 0.119 Uiso 1 1 d R
O2 O 0.3531(3) 0.3886(10) 0.7269(9) 0.043(3) Uani 1 1 d U
O2W O 0.0000 0.1751(17) 0.2500 0.079(7) Uani 1 2 d S
H2W1 H 0.0188 0.2029 0.3075 0.118 Uiso 1 1 d R
O3 O 0.3766(3) -0.3058(8) 0.7539(8) 0.031(2) Uani 1 1 d .
O3W O 0.0000 -0.246(2) 0.2500 0.094(8) Uani 1 2 d S
H3W1 H -0.0001 -0.2737 0.3089 0.140 Uiso 1 1 d R
O4 O 0.4326(3) -0.1813(11) 0.8048(12) 0.067(4) Uani 1 1 d .
O5 O 0.0349(2) 0.0565(9) 0.6609(8) 0.028(2) Uani 1 1 d .
H5A H 0.0353 0.1366 0.6568 0.033 Uiso 1 1 d R
Co1 Co 0.09664(5) 0.01000(19) 0.72169(15) 0.0256(5) Uani 1 1 d .
Co2 Co 0.0000 0.0000 0.5000 0.0507(10) Uani 1 2 d SU
Co3 Co 0.0000 -0.0268(2) 0.2500 0.0199(6) Uani 1 2 d S
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'
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
O2 C1 O1 122.3(12) . .
O2 C1 C2 121.5(11) . .
O1 C1 C2 116.1(12) . .
O2 C1 Co1 58.9(7) . 4_556
O1 C1 Co1 63.4(7) . 4_556
C2 C1 Co1 177.2(12) . 4_556
C3 C2 C7 114.9(14) . .
C3 C2 C1 125.7(12) . .
C7 C2 C1 119.2(13) . .
C2 C3 C4 123.9(13) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C5 C4 C3 121.5(14) . .
C5 C4 C8 119.1(15) . .
C3 C4 C8 119.4(13) . .
C4 C5 C6 114.8(14) . .
C4 C5 H5 122.6 . .
C6 C5 H5 122.6 . .
C7 C6 C5 121.3(12) . .
C7 C6 C9 122.3(14) . .
C5 C6 C9 116.4(13) . .
C6 C7 C2 123.5(14) . .
C6 C7 H7 118.2 . .
C2 C7 H7 118.2 . .
O4 C8 O3 124.1(14) . .
O4 C8 C4 120.8(14) . .
O3 C8 C4 114.9(11) . .
C14 C9 C10 121.3(12) . .
C14 C9 C6 115.2(13) . .
C10 C9 C6 123.4(12) . .
C9 C10 C11 119.6(14) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 120.6(15) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.9(12) . .
C11 C12 C15 118.6(11) . .
C13 C12 C15 121.4(11) . .
C14 C13 C12 119.0(15) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C9 C14 C13 119.5(16) . .
C9 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N4 C15 N1 113.8(9) . .
N4 C15 C12 123.3(10) . .
N1 C15 C12 122.3(10) . .
C15 N1 N2 101.6(9) . .
C15 N1 Co1 145.9(8) . .
N2 N1 Co1 112.4(7) . .
N3 N2 N1 111.2(9) . .
N3 N2 Co2 120.4(7) . .
N1 N2 Co2 128.4(8) . .
N2 N3 N4 110.9(9) . .
N2 N3 Co3 120.4(7) . .
N4 N3 Co3 128.7(8) . .
N3 N4 C15 102.5(9) . .
N3 N4 Co1 112.0(7) . 6
C15 N4 Co1 145.1(7) . 6
C1 O1 Co1 84.1(8) . 4_556
Co2 O1W H1W2 108.5 . .
Co2 O1W H1W1 110.3 . .
H1W2 O1W H1W1 109.9 . .
C1 O2 Co1 89.9(8) . 4_556
Co3 O2W H2W1 109.5 . .
C8 O3 Co1 128.0(8) . 4_546
Co3 O3W H3W1 109.5 . .
Co1 O5 Co3 120.2(5) . 5_556
Co1 O5 Co2 116.5(4) . .
Co3 O5 Co2 109.4(4) 5_556 .
Co1 O5 H5A 102.7 . .
Co3 O5 H5A 102.4 5_556 .
Co2 O5 H5A 102.6 . .
O2 Co1 O5 155.9(4) 4_546 .
O2 Co1 O3 102.9(4) 4_546 4_556
O5 Co1 O3 101.1(4) . 4_556
O2 Co1 O1 63.7(4) 4_546 4_546
O5 Co1 O1 92.2(4) . 4_546
O3 Co1 O1 166.6(4) 4_556 4_546
O2 Co1 N4 91.7(4) 4_546 6_556
O5 Co1 N4 88.0(4) . 6_556
O3 Co1 N4 89.7(4) 4_556 6_556
O1 Co1 N4 90.5(4) 4_546 6_556
O2 Co1 N1 89.9(4) 4_546 .
O5 Co1 N1 89.8(4) . .
O3 Co1 N1 91.9(4) 4_556 .
O1 Co1 N1 88.4(4) 4_546 .
N4 Co1 N1 177.5(3) 6_556 .
O2 Co1 C1 31.2(4) 4_546 4_546
O5 Co1 C1 124.7(4) . 4_546
O3 Co1 C1 134.1(4) 4_556 4_546
O1 Co1 C1 32.5(4) 4_546 4_546
N4 Co1 C1 91.2(5) 6_556 4_546
N1 Co1 C1 89.0(5) . 4_546
N2 Co2 N2 180.000(1) 5_556 .
N2 Co2 O1W 91.0(4) 5_556 5_556
N2 Co2 O1W 89.0(4) . 5_556
N2 Co2 O1W 89.0(4) 5_556 .
N2 Co2 O1W 91.0(4) . .
O1W Co2 O1W 180.0(8) 5_556 .
N2 Co2 O5 87.4(4) 5_556 5_556
N2 Co2 O5 92.6(4) . 5_556
O1W Co2 O5 83.8(4) 5_556 5_556
O1W Co2 O5 96.2(4) . 5_556
N2 Co2 O5 92.6(4) 5_556 .
N2 Co2 O5 87.4(4) . .
O1W Co2 O5 96.2(4) 5_556 .
O1W Co2 O5 83.8(4) . .
O5 Co2 O5 180.000(2) 5_556 .
O5 Co3 O5 162.9(5) 5_556 6
O5 Co3 O2W 98.5(3) 5_556 .
O5 Co3 O2W 98.5(3) 6 .
O5 Co3 N3 87.2(4) 5_556 2
O5 Co3 N3 94.0(4) 6 2
O2W Co3 N3 86.1(3) . 2
O5 Co3 N3 94.0(4) 5_556 .
O5 Co3 N3 87.2(4) 6 .
O2W Co3 N3 86.1(3) . .
N3 Co3 N3 172.3(6) 2 .
O5 Co3 O3W 81.5(3) 5_556 .
O5 Co3 O3W 81.5(3) 6 .
O2W Co3 O3W 180.000(2) . .
N3 Co3 O3W 93.9(3) 2 .
N3 Co3 O3W 93.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.231(16) .
C1 O1 1.283(15) .
C1 C2 1.47(2) .
C1 Co1 2.375(13) 4_556
C2 C3 1.30(2) .
C2 C7 1.455(17) .
C3 C4 1.42(2) .
C3 H3 0.9300 .
C4 C5 1.35(2) .
C4 C8 1.536(19) .
C5 C6 1.47(2) .
C5 H5 0.9300 .
C6 C7 1.29(2) .
C6 C9 1.529(15) .
C7 H7 0.9300 .
C8 O4 1.233(16) .
C8 O3 1.263(17) .
C9 C14 1.36(2) .
C9 C10 1.39(2) .
C10 C11 1.396(19) .
C10 H10 0.9300 .
C11 C12 1.359(19) .
C11 H11 0.9300 .
C12 C13 1.42(2) .
C12 C15 1.515(14) .
C13 C14 1.42(2) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N4 1.339(12) .
C15 N1 1.347(12) .
N1 N2 1.347(13) .
N1 Co1 2.275(11) .
N2 N3 1.287(15) .
N2 Co2 2.092(9) .
N3 N4 1.337(13) .
N3 Co3 2.094(10) .
N4 Co1 2.275(10) 6
O1 Co1 2.135(9) 4_556
O1W Co2 2.106(17) .
O1W H1W2 0.8500 .
O1W H1W1 0.8499 .
O2 Co1 2.035(10) 4_556
O2W Co3 2.059(18) .
O2W H2W1 0.8500 .
O3 Co1 2.068(8) 4_546
O3W Co3 2.24(2) .
O3W H3W1 0.8500 .
O5 Co1 2.039(8) .
O5 Co3 2.046(9) 5_556
O5 Co2 2.126(10) .
O5 H5A 0.8200 .
Co1 O2 2.035(10) 4_546
Co1 O3 2.068(9) 4_556
Co1 O1 2.135(10) 4_546
Co1 N4 2.275(10) 6_556
Co1 C1 2.375(13) 4_546
Co2 N2 2.092(9) 5_556
Co2 O1W 2.106(17) 5_556
Co2 O5 2.126(10) 5_556
Co3 O5 2.046(9) 5_556
Co3 O5 2.046(9) 6
Co3 N3 2.094(10) 2
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 0.500 0.000 0.605 694 278 ' '
2 0.000 0.500 0.308 694 278 ' '
