#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:11:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714857.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_7714857
loop_
_publ_author_name
'Liu, Nana'
'Liu, Tingting'
'Liu, Guangning'
'Mi, Xiuna'
'Li, Yunwu'
'Yang, Lu'
'Zhou, Zhen'
'Wang, Suna'
_publ_section_title
;
 Two isostructural Zn/Co-MOFs with penetrating structures: multifunctional
 properties of both luminescence sensing and conversion of CO₂
 into cyclic carbonates.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3654
_journal_page_last               3665
_journal_paper_doi               10.1039/d3dt03466f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C28 H22 Co N2 O7'
_chemical_formula_weight         557.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-15 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6420(12)
_cell_length_b                   21.8159(17)
_cell_length_c                   10.0776(9)
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4875
_cell_measurement_theta_min      2.3905
_cell_volume                     2999.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.391
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       crystal
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0002P)²+2.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4110
_reflns_number_total             5279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03466f2.cif
_cod_data_source_block           170517c_sq
_cod_depositor_comments
'Adding full bibliography for 7714857--7714858.cif.'
_cod_database_code               7714857
_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.
;
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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
Co1 Co 0.48299(4) 0.16562(3) 1.02897(5) 0.02887(14) Uani 1 1 d . . . . .
N1 N 0.5945(2) 0.10216(15) 1.0390(4) 0.0350(8) Uani 1 1 d . . . . .
N2 N 0.5352(2) 0.25355(14) 1.0259(4) 0.0313(8) Uani 1 1 d . . . . .
O1 O 0.5187(3) 0.17801(18) 1.2742(3) 0.0465(10) Uani 1 1 d . . . . .
O2 O 0.3831(2) 0.15359(16) 1.1705(3) 0.0376(9) Uani 1 1 d . . . . .
O3 O 0.3910(2) 0.15571(16) 0.8775(3) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.5287(2) 0.17374(18) 0.7718(3) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.0741(2) 0.1640(2) 0.4124(3) 0.0543(10) Uani 1 1 d . . . . .
O6 O -0.2210(2) 0.1791(2) 0.7236(3) 0.0682(13) Uani 1 1 d . . . . .
O7 O -0.3435(2) 0.1871(2) 0.5830(3) 0.0757(15) Uani 1 1 d . . . . .
H7A H -0.3770 0.1804 0.6490 0.114 Uiso 1 1 calc R U . . .
C1 C -0.2515(3) 0.1796(3) 0.6122(5) 0.0461(15) Uani 1 1 d . . . . .
C2 C -0.1880(3) 0.1746(2) 0.4918(4) 0.0402(13) Uani 1 1 d . . . . .
C3 C -0.2269(3) 0.1713(3) 0.3652(5) 0.0505(15) Uani 1 1 d . . . . .
H3 H -0.2944 0.1728 0.3522 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1636(4) 0.1657(3) 0.2575(5) 0.0568(14) Uani 1 1 d . . . . .
H4 H -0.1888 0.1634 0.1719 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0641(3) 0.1635(3) 0.2770(4) 0.0503(13) Uani 1 1 d . . . . .
H5 H -0.0223 0.1595 0.2046 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0260(3) 0.1673(2) 0.4024(4) 0.0403(11) Uani 1 1 d . . . . .
C7 C -0.0877(3) 0.1728(2) 0.5110(4) 0.0404(12) Uani 1 1 d . . . . .
H7 H -0.0619 0.1752 0.5962 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1157(3) 0.1710(3) 0.5391(5) 0.0445(12) Uani 1 1 d . . . . .
H8A H 0.0910 0.1393 0.5979 0.053 Uiso 1 1 calc R U . . .
H8B H 0.0974 0.2105 0.5756 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2259(3) 0.1665(2) 0.5295(5) 0.0330(9) Uani 1 1 d . . . . .
C10 C 0.2745(3) 0.1649(3) 0.4091(4) 0.0340(11) Uani 1 1 d . . . . .
H10 H 0.2390 0.1646 0.3303 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3762(3) 0.1636(2) 0.4056(4) 0.0290(10) Uani 1 1 d . . . . .
C12 C 0.4287(3) 0.16471(19) 0.5228(4) 0.0301(9) Uani 1 1 d . . . . .
H12 H 0.4969 0.1653 0.5200 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3813(3) 0.1650(3) 0.6444(4) 0.0272(10) Uani 1 1 d . . . . .
C14 C 0.2794(3) 0.1654(3) 0.6466(4) 0.0356(12) Uani 1 1 d . . . . .
H14 H 0.2467 0.1650 0.7276 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4383(3) 0.1646(3) 0.7710(4) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.4314(3) 0.1662(3) 1.2762(4) 0.0302(11) Uani 1 1 d . . . . .
C17 C 0.5945(4) 0.0601(2) 1.1355(5) 0.0524(15) Uani 1 1 d . . . . .
H17 H 0.5442 0.0609 1.1978 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6650(4) 0.0158(2) 1.1467(5) 0.0577(16) Uani 1 1 d . . . . .
H18 H 0.6604 -0.0133 1.2138 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7421(4) 0.0140(2) 1.0604(5) 0.0471(14) Uani 1 1 d . . . . .
C20 C 0.8195(4) -0.0362(2) 1.0667(5) 0.0642(17) Uani 1 1 d . . . . .
H20A H 0.8825 -0.0181 1.0881 0.077 Uiso 1 1 calc R U . . .
H20B H 0.8028 -0.0648 1.1369 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7446(3) 0.0585(2) 0.9631(6) 0.0490(13) Uani 1 1 d . . . . .
H21 H 0.7966 0.0601 0.9034 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6698(3) 0.1005(2) 0.9553(5) 0.0403(11) Uani 1 1 d . . . . .
H22 H 0.6719 0.1294 0.8875 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6223(3) 0.26533(19) 0.9707(5) 0.0381(11) Uani 1 1 d . . . . .
H23 H 0.6537 0.2343 0.9238 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6672(3) 0.32162(19) 0.9808(5) 0.0405(11) Uani 1 1 d . . . . .
H24 H 0.7284 0.3278 0.9424 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6214(3) 0.3690(2) 1.0479(5) 0.0376(11) Uani 1 1 d . . . . .
C26 C 0.6724(4) 0.4297(2) 1.0620(5) 0.0528(15) Uani 1 1 d . . . . .
H26A H 0.6367 0.4547 1.1252 0.063 Uiso 1 1 calc R U . . .
H26B H 0.7377 0.4229 1.0974 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5298(4) 0.3572(2) 1.1005(4) 0.0402(12) Uani 1 1 d . . . . .
H27 H 0.4951 0.3880 1.1436 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4904(4) 0.2992(2) 1.0885(4) 0.0379(11) Uani 1 1 d . . . . .
H28 H 0.4293 0.2917 1.1261 0.045 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O3 Co1 O2 95.98(10) . . ?
O3 Co1 N2 108.07(14) . . ?
O2 Co1 N2 111.88(14) . . ?
O3 Co1 N1 115.51(14) . . ?
O2 Co1 N1 112.46(14) . . ?
N2 Co1 N1 111.94(14) . . ?
C22 N1 C17 116.3(4) . . ?
C22 N1 Co1 123.9(3) . . ?
C17 N1 Co1 119.8(3) . . ?
C28 N2 C23 117.6(4) . . ?
C28 N2 Co1 122.4(3) . . ?
C23 N2 Co1 119.7(3) . . ?
C16 O2 Co1 102.4(3) . . ?
C15 O3 Co1 108.2(3) . . ?
C6 O5 C8 117.6(3) . . ?
O6 C1 O7 123.4(5) . . ?
O6 C1 C2 124.0(4) . . ?
O7 C1 C2 112.6(4) . . ?
C7 C2 C3 120.4(4) . . ?
C7 C2 C1 117.5(4) . . ?
C3 C2 C1 122.0(4) . . ?
C2 C3 C4 119.0(4) . . ?
C5 C4 C3 120.4(5) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 O5 116.3(4) . . ?
C5 C6 C7 120.2(4) . . ?
O5 C6 C7 123.5(4) . . ?
C2 C7 C6 119.6(4) . . ?
O5 C8 C9 109.7(4) . . ?
C10 C9 C14 119.6(3) . . ?
C10 C9 C8 122.3(4) . . ?
C14 C9 C8 118.1(4) . . ?
C9 C10 C11 120.1(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C16 118.7(3) . 1_554 ?
C10 C11 C16 121.4(4) . 1_554 ?
C11 C12 C13 120.9(3) . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 C15 120.8(4) . . ?
C14 C13 C15 120.5(4) . . ?
C9 C14 C13 120.8(4) . . ?
O4 C15 O3 121.4(4) . . ?
O4 C15 C13 121.2(4) . . ?
O3 C15 C13 117.3(4) . . ?
O1 C16 O2 122.3(4) . . ?
O1 C16 C11 120.7(4) . 1_556 ?
O2 C16 C11 117.0(4) . 1_556 ?
N1 C17 C18 123.0(5) . . ?
C19 C18 C17 120.7(5) . . ?
C18 C19 C21 116.7(4) . . ?
C18 C19 C20 121.9(5) . . ?
C21 C19 C20 121.3(5) . . ?
C26 C20 C19 111.8(4) 3_647 . ?
C22 C21 C19 119.5(5) . . ?
N1 C22 C21 123.7(5) . . ?
N2 C23 C24 122.4(4) . . ?
C23 C24 C25 120.1(4) . . ?
C27 C25 C24 117.2(4) . . ?
C27 C25 C26 123.1(4) . . ?
C24 C25 C26 119.7(4) . . ?
C20 C26 C25 112.9(4) 3_657 . ?
C28 C27 C25 119.3(4) . . ?
N2 C28 C27 123.4(4) . . ?
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
Co1 O3 1.988(3) . ?
Co1 O2 1.990(3) . ?
Co1 N2 2.046(3) . ?
Co1 N1 2.060(3) . ?
N1 C22 1.329(5) . ?
N1 C17 1.338(6) . ?
N2 C28 1.327(5) . ?
N2 C23 1.337(5) . ?
O1 C16 1.218(5) . ?
O2 C16 1.282(5) . ?
O3 C15 1.267(5) . ?
O4 C15 1.250(5) . ?
O5 C6 1.372(5) . ?
O5 C8 1.405(5) . ?
O6 C1 1.197(5) . ?
O7 C1 1.299(5) . ?
C1 C2 1.495(6) . ?
C2 C7 1.382(5) . ?
C2 C3 1.384(6) . ?
C3 C4 1.392(6) . ?
C4 C5 1.372(6) . ?
C5 C6 1.369(6) . ?
C6 C7 1.386(6) . ?
C8 C9 1.510(5) . ?
C9 C10 1.383(6) . ?
C9 C14 1.388(6) . ?
C10 C11 1.388(5) . ?
C11 C12 1.381(5) . ?
C11 C16 1.507(5) 1_554 ?
C12 C13 1.386(5) . ?
C13 C14 1.390(5) . ?
C13 C15 1.493(5) . ?
C16 C11 1.507(5) 1_556 ?
C17 C18 1.367(7) . ?
C18 C19 1.366(7) . ?
C19 C21 1.380(6) . ?
C19 C20 1.523(6) . ?
C20 C26 1.499(6) 3_647 ?
C21 C22 1.374(6) . ?
C23 C24 1.376(5) . ?
C24 C25 1.383(6) . ?
C25 C27 1.382(6) . ?
C25 C26 1.503(6) . ?
C26 C20 1.499(6) 3_657 ?
C27 C28 1.381(6) . ?
