#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:18:19 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061564.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_7061564
loop_
_publ_author_name
'Dong, Xiuyan'
'Zhang, Xiaoyu'
'Li, Yuyan'
'Xiong, Dingqi'
'Fu, Pengkun'
'Afzal, Mohd'
'Alarifi, Abdullah'
'Sakiyama, Hiroshi'
_publ_section_title
;
 Impact of N-donor auxiliary ligands on two new Co(ii)-based MOFs with
 N-heterocyclic ligands and a magnetism study
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11623
_journal_page_last               11631
_journal_paper_doi               10.1039/D2NJ01675C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C24 H21 Co N4 O7'
_chemical_formula_weight         536.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                111.2890(10)
_cell_angle_beta                 107.7040(10)
_cell_angle_gamma                92.8710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4774(3)
_cell_length_b                   10.1088(3)
_cell_length_c                   13.6080(4)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.84
_cell_measurement_theta_min      3.23
_cell_volume                     1138.15(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.890
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0364
_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)+(0.1000P)²+0.1791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4012
_reflns_number_total             4155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01675c2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7061564--7061565.cif.'
_cod_database_code               7061564
_shelx_shelxl_version_number     2018/3
_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   0.665
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.1365(2) 0.2399(2) 0.43302(17) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.4038(2) 0.4438(2) 0.30559(18) 0.0182(4) Uani 1 1 d . . . . .
C3 C 0.2210(2) 0.3084(2) 0.38186(18) 0.0194(5) Uani 1 1 d . . . . .
C4 C 0.2978(3) 0.2284(2) 0.31481(19) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.290133 0.127576 0.296402 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2327(3) 0.4568(3) 0.4078(2) 0.0269(5) Uani 1 1 d . . . . .
H5A H 0.177007 0.511700 0.450212 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3253(3) 0.5234(2) 0.3717(2) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.335679 0.624670 0.392130 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3854(3) 0.2949(2) 0.27486(19) 0.0228(5) Uani 1 1 d . . . . .
H7 H 0.433173 0.238574 0.226183 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5125(2) 0.5159(2) 0.27364(17) 0.0178(4) Uani 1 1 d . . . . .
C9 C 0.5883(2) 0.6572(2) 0.34268(17) 0.0163(4) Uani 1 1 d . . . . .
H9 H 0.565433 0.708687 0.408086 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6439(2) 0.5054(2) 0.15563(17) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.7197(2) 0.6448(2) 0.22619(18) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.794076 0.687346 0.207618 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7245(2) 0.2823(2) -0.15176(17) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.6729(2) 0.4254(2) 0.05008(17) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.6092(3) 0.2238(2) -0.12823(18) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.546483 0.134504 -0.181420 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5845(3) 0.2939(2) -0.02854(19) 0.0226(5) Uani 1 1 d . . . . .
H15 H 0.505877 0.251498 -0.013653 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8137(3) 0.4117(3) -0.0733(2) 0.0307(6) Uani 1 1 d . . . . .
H16 H 0.893356 0.452877 -0.087914 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7893(3) 0.4831(3) 0.0266(2) 0.0339(6) Uani 1 1 d . . . . .
H17 H 0.852515 0.572251 0.079640 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7522(2) 0.2112(2) -0.26103(17) 0.0175(4) Uani 1 1 d . . . . .
C19 C 0.1093(2) 0.0369(2) 0.76858(18) 0.0196(4) Uani 1 1 d . . . . .
H19 H 0.039186 0.100623 0.766285 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2746(3) -0.0928(3) 0.7318(2) 0.0263(5) Uani 1 1 d . . . . .
H20 H 0.343215 -0.137048 0.697471 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2466(3) -0.1134(3) 0.8175(2) 0.0312(6) Uani 1 1 d . . . . .
H21 H 0.290679 -0.172903 0.854249 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0700(3) -0.0146(3) 0.92274(19) 0.0244(5) Uani 1 1 d . . . . .
C23 C -0.0346(3) -0.1170(3) 1.0234(2) 0.0345(6) Uani 1 1 d . . . . .
H23 H -0.058535 -0.197215 1.039771 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0360(3) -0.1322(3) 0.9453(2) 0.0346(6) Uani 1 1 d . . . . .
H24 H 0.060494 -0.222503 0.907850 0.042 Uiso 1 1 calc R U . . .
Co1 Co 0.17905(3) 0.06425(3) 0.56878(2) 0.01300(14) Uani 1 1 d . . . . .
N1 N 0.6923(2) 0.7213(2) 0.31872(15) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.5404(2) 0.43987(19) 0.17989(15) 0.0192(4) Uani 1 1 d . . . . .
N3 N 0.1890(2) 0.0017(2) 0.70159(15) 0.0178(4) Uani 1 1 d . . . . .
N4 N 0.1400(2) -0.0290(2) 0.84058(16) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.04240(18) 0.30310(17) 0.47133(14) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.17210(18) 0.12252(16) 0.43857(12) 0.0182(3) Uani 1 1 d . . . . .
O3 O 0.64356(18) 0.12439(19) -0.34400(13) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.87960(17) 0.24518(17) -0.26308(12) 0.0217(3) Uani 1 1 d . . . . .
O5 O 0.36255(17) -0.03083(18) 0.55318(13) 0.0205(4) Uani 1 1 d D . . . .
H5B H 0.361899 -0.053248 0.476567 0.072(12) Uiso 1 1 d DR . . . .
H5C H 0.450571 0.042396 0.600899 0.068(12) Uiso 1 1 d DR . . . .
O6 O -0.03503(17) 0.13701(16) 0.55873(13) 0.0155(3) Uani 1 1 d D . . . .
H6A H -0.078611 0.180005 0.616713 0.062(11) Uiso 1 1 d DR . . . .
H6B H -0.018893 0.198405 0.520835 0.088(15) Uiso 1 1 d DR . . . .
O1S O 0.1389(9) 0.5638(8) 0.6688(6) 0.269(5) Uani 1 1 d . . . . .
H1S1 H 0.230716 0.623643 0.730318 0.404 Uiso 1 1 d R U . . .
H1S3 H 0.126640 0.587789 0.603389 0.404 Uiso 1 1 d 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 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 C1 O2 124.8(2) . . ?
O1 C1 C3 119.14(19) . . ?
O2 C1 C3 116.03(19) . . ?
C7 C2 C6 118.8(2) . . ?
C7 C2 C8 119.85(19) . . ?
C6 C2 C8 121.24(19) . . ?
C4 C3 C5 119.1(2) . . ?
C4 C3 C1 120.74(19) . . ?
C5 C3 C1 120.0(2) . . ?
C7 C4 C3 120.5(2) . . ?
C7 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C3 120.0(2) . . ?
C6 C5 H5A 120.0 . . ?
C3 C5 H5A 120.0 . . ?
C5 C6 C2 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C2 C6 H6 119.5 . . ?
C4 C7 C2 120.5(2) . . ?
C4 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N2 C8 C9 121.18(19) . . ?
N2 C8 C2 118.35(19) . . ?
C9 C8 C2 120.41(19) . . ?
N1 C9 C8 121.40(19) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 C11 120.78(19) . . ?
N2 C10 C13 118.20(18) . . ?
C11 C10 C13 121.01(19) . . ?
N1 C11 C10 122.52(19) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C16 C12 C14 118.4(2) . . ?
C16 C12 C18 119.16(19) . . ?
C14 C12 C18 122.43(19) . . ?
C15 C13 C17 118.1(2) . . ?
C15 C13 C10 121.65(19) . . ?
C17 C13 C10 120.27(19) . . ?
C15 C14 C12 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C12 C14 H14 119.6 . . ?
C14 C15 C13 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C13 C15 H15 119.6 . . ?
C12 C16 C17 121.1(2) . . ?
C12 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C13 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C13 C17 H17 119.7 . . ?
O4 C18 O3 125.05(19) . . ?
O4 C18 C12 117.69(18) . . ?
O3 C18 C12 117.23(18) . . ?
N3 C19 N4 111.3(2) . . ?
N3 C19 H19 124.3 . . ?
N4 C19 H19 124.3 . . ?
C21 C20 N3 110.0(2) . . ?
C21 C20 H20 125.0 . . ?
N3 C20 H20 125.0 . . ?
C20 C21 N4 105.5(2) . . ?
C20 C21 H21 127.2 . . ?
N4 C21 H21 127.2 . . ?
C24 C22 C23 120.8(2) . 2_557 ?
C24 C22 N4 119.9(2) . . ?
C23 C22 N4 119.2(2) 2_557 . ?
C22 C23 C24 120.0(2) 2_557 . ?
C22 C23 H23 120.0 2_557 . ?
C24 C23 H23 120.0 . . ?
C22 C24 C23 119.1(2) . . ?
C22 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O2 Co1 O5 89.99(6) . . ?
O2 Co1 N3 178.89(6) . . ?
O5 Co1 N3 88.94(7) . . ?
O2 Co1 N1 87.29(6) . 2_666 ?
O5 Co1 N1 95.74(7) . 2_666 ?
N3 Co1 N1 93.10(7) . 2_666 ?
O2 Co1 O6 86.42(6) . . ?
O5 Co1 O6 170.69(6) . . ?
N3 Co1 O6 94.60(7) . . ?
N1 Co1 O6 92.66(6) 2_666 . ?
O2 Co1 O6 86.24(6) . 2_556 ?
O5 Co1 O6 88.35(6) . 2_556 ?
N3 Co1 O6 93.45(7) . 2_556 ?
N1 Co1 O6 172.34(6) 2_666 2_556 ?
O6 Co1 O6 82.85(6) . 2_556 ?
C11 N1 C9 116.95(18) . . ?
C11 N1 Co1 121.34(14) . 2_666 ?
C9 N1 Co1 121.60(14) . 2_666 ?
C10 N2 C8 117.16(18) . . ?
C19 N3 C20 105.86(18) . . ?
C19 N3 Co1 127.63(16) . . ?
C20 N3 Co1 126.39(15) . . ?
C19 N4 C21 107.27(18) . . ?
C19 N4 C22 124.74(19) . . ?
C21 N4 C22 127.97(19) . . ?
C1 O2 Co1 124.29(14) . . ?
Co1 O5 H5B 107.8 . . ?
Co1 O5 H5C 106.8 . . ?
H5B O5 H5C 104.8 . . ?
Co1 O6 Co1 97.15(6) . 2_556 ?
Co1 O6 H6A 131.0 . . ?
Co1 O6 H6A 110.3 2_556 . ?
Co1 O6 H6B 93.5 . . ?
Co1 O6 H6B 107.7 2_556 . ?
H6A O6 H6B 114.2 . . ?
H1S1 O1S H1S3 109.5 . . ?
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
C1 O1 1.255(3) . ?
C1 O2 1.271(3) . ?
C1 C3 1.496(3) . ?
C2 C7 1.394(3) . ?
C2 C6 1.398(3) . ?
C2 C8 1.486(3) . ?
C3 C4 1.395(3) . ?
C3 C5 1.401(3) . ?
C4 C7 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.343(3) . ?
C8 C9 1.396(3) . ?
C9 N1 1.335(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.342(3) . ?
C10 C11 1.386(3) . ?
C10 C13 1.487(3) . ?
C11 N1 1.328(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.376(3) . ?
C12 C14 1.390(3) . ?
C12 C18 1.509(3) . ?
C13 C15 1.387(3) . ?
C13 C17 1.395(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O4 1.250(3) . ?
C18 O3 1.260(3) . ?
C19 N3 1.319(3) . ?
C19 N4 1.345(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.354(3) . ?
C20 N3 1.378(3) . ?
C20 H20 0.9500 . ?
C21 N4 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.378(3) . ?
C22 C23 1.381(4) 2_557 ?
C22 N4 1.433(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Co1 O2 2.0450(15) . ?
Co1 O5 2.0585(16) . ?
Co1 N3 2.0995(18) . ?
Co1 N1 2.1727(19) 2_666 ?
Co1 O6 2.1748(15) . ?
Co1 O6 2.1751(15) 2_556 ?
O5 H5B 0.9812 . ?
O5 H5C 0.9618 . ?
O6 H6A 0.9743 . ?
O6 H6B 0.9723 . ?
O1S H1S1 0.9800 . ?
O1S H1S3 0.9800 . ?
