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#$Date: 2020-07-21 04:38:04 +0300 (Tue, 21 Jul 2020) $
#$Revision: 254420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240897.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_7240897
loop_
_publ_author_name
'Wei, Xiao-Qin'
'Shao, Dong'
'Xue, Cai-Long'
'Qu, Xingyu'
'Chai, Jie'
'Li, Jianqing'
'Du, Yi-En'
'chen, yongqiang'
_publ_section_title
;
 Field-induced slow magnetic relaxation in two interpenetrated cobalt(II)
 metal-organic framework isomers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00979B
_journal_year                    2020
_chemical_formula_sum            'C16 H10 Co N4 O4'
_chemical_formula_weight         381.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.85
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.679(4)
_cell_length_b                   24.128(11)
_cell_length_c                   9.496(4)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.49
_cell_volume                     1609.2(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.735
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  'bruker D8 VENTURE PHOTONII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1303
_diffrn_reflns_Laue_measured_fraction_full 0.735
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6340
_diffrn_reflns_point_group_measured_fraction_full 0.735
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         2.492
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0710
_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)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1729
_reflns_number_total             2742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00979b2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240897
_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   0.827
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.12926(11) 0.60882(3) 0.31747(9) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.3774(5) 0.59584(15) 0.4905(4) 0.0252(9) Uani 1 1 d . . . . .
N2 N 0.8177(7) 0.46971(18) 1.0790(6) 0.0245(11) Uani 1 1 d . . . . .
H1N2 H 0.7817 0.4322 1.0463 0.029 Uiso 1 1 d R U . . .
C1 C 0.3722(8) 0.5562(2) 0.5800(6) 0.0251(13) Uani 1 1 d . . . . .
O2 O 0.1668(6) 0.67548(16) 0.2155(5) 0.0307(10) Uani 1 1 d . . . . .
N1 N 0.9689(7) 0.54827(17) 1.1786(5) 0.0206(10) Uani 1 1 d . . . . .
H1N4 H 0.1112 0.8849 -0.0148 0.025 Uiso 1 1 d R U . . .
C2 C 0.5345(8) 0.5563(2) 0.7384(7) 0.0233(12) Uani 1 1 d . . . . .
O3 O 0.2453(6) 0.52166(16) 0.5436(5) 0.0359(11) Uani 1 1 d . . . . .
N4 N 0.2031(7) 0.86656(19) -0.0270(6) 0.0248(11) Uani 1 1 d . . . . .
C3 C 0.6322(8) 0.6061(2) 0.8006(7) 0.0248(12) Uani 1 1 d . . . . .
H3 H 0.5963 0.6390 0.7407 0.030 Uiso 1 1 calc R U . . .
O4 O 0.3219(7) 0.62078(17) 0.1185(6) 0.0383(12) Uani 1 1 d . . . . .
N3 N 0.4450(7) 0.86268(19) -0.0993(6) 0.0258(11) Uani 1 1 d . . . . .
C4 C 0.7787(8) 0.6086(2) 0.9465(6) 0.0257(13) Uani 1 1 d . . . . .
H4 H 0.8424 0.6424 0.9876 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8285(8) 0.5592(2) 1.0300(7) 0.0215(12) Uani 1 1 d . . . . .
C6 C 0.7313(8) 0.5099(2) 0.9683(7) 0.0220(12) Uani 1 1 d . . . . .
C7 C 0.5840(8) 0.5071(2) 0.8218(7) 0.0213(12) Uani 1 1 d . . . . .
H7 H 0.5206 0.4732 0.7809 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9540(8) 0.4946(2) 1.1984(7) 0.0249(12) Uani 1 1 d . . . . .
H8 H 1.0330 0.4755 1.2892 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2667(9) 0.6673(2) 0.1384(7) 0.0297(14) Uani 1 1 d . . . . .
C10 C 0.3179(9) 0.7175(2) 0.0710(7) 0.0297(14) Uani 1 1 d . . . . .
C11 C 0.2164(9) 0.7668(2) 0.0615(7) 0.0283(13) Uani 1 1 d . . . . .
H11 H 0.1161 0.7690 0.0956 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2714(8) 0.8119(2) -0.0003(7) 0.0264(13) Uani 1 1 d . . . . .
C13 C 0.4213(9) 0.8103(2) -0.0453(7) 0.0262(13) Uani 1 1 d . . . . .
C14 C 0.5258(9) 0.7606(2) -0.0335(8) 0.0359(15) Uani 1 1 d . . . . .
H14 H 0.6289 0.7587 -0.0644 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4684(10) 0.7155(2) 0.0255(8) 0.0361(16) Uani 1 1 d . . . . .
H15 H 0.5346 0.6814 0.0354 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3113(9) 0.8938(2) -0.0843(7) 0.0247(12) Uani 1 1 d . . . . .
H16 H 0.2940 0.9319 -0.1117 0.030 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
O2 Co1 O1 104.87(17) . . ?
O2 Co1 N3 100.48(19) . 4_576 ?
O1 Co1 N3 108.93(19) . 4_576 ?
O2 Co1 N1 116.36(19) . 1_454 ?
O1 Co1 N1 123.88(17) . 1_454 ?
N3 Co1 N1 99.5(2) 4_576 1_454 ?
C1 O1 Co1 112.9(4) . . ?
C8 N2 C6 107.4(5) . . ?
C8 N2 H1N2 136.3 . . ?
C6 N2 H1N2 115.3 . . ?
O3 C1 O1 123.6(5) . . ?
O3 C1 C2 121.5(5) . . ?
O1 C1 C2 114.9(5) . . ?
C9 O2 Co1 113.6(4) . . ?
C8 N1 C5 104.5(4) . . ?
C8 N1 Co1 133.0(4) . 1_656 ?
C5 N1 Co1 122.4(3) . 1_656 ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 119.3(5) . . ?
C3 C2 C1 120.0(5) . . ?
C16 N4 C12 106.7(5) . . ?
C16 N4 H1N4 118.2 . . ?
C12 N4 H1N4 135.1 . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C16 N3 C13 104.4(5) . . ?
C16 N3 Co1 123.4(4) . 4_675 ?
C13 N3 Co1 132.1(4) . 4_675 ?
C3 C4 C5 117.1(5) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 N1 130.5(5) . . ?
C6 C5 N1 108.8(4) . . ?
N2 C6 C7 131.9(5) . . ?
N2 C6 C5 105.4(5) . . ?
C7 C6 C5 122.7(5) . . ?
C2 C7 C6 116.7(5) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N1 C8 N2 113.8(5) . . ?
N1 C8 H8 123.1 . . ?
N2 C8 H8 123.1 . . ?
O4 C9 O2 123.5(6) . . ?
O4 C9 C10 120.1(6) . . ?
O2 C9 C10 116.4(6) . . ?
C15 C10 C11 121.3(6) . . ?
C15 C10 C9 120.0(6) . . ?
C11 C10 C9 118.6(6) . . ?
C12 C11 C10 115.9(6) . . ?
C12 C11 H11 122.0 . . ?
C10 C11 H11 122.0 . . ?
C11 C12 C13 123.1(6) . . ?
C11 C12 N4 131.4(6) . . ?
C13 C12 N4 105.5(5) . . ?
C12 C13 N3 109.6(5) . . ?
C12 C13 C14 121.0(5) . . ?
N3 C13 C14 129.4(6) . . ?
C15 C14 C13 115.8(6) . . ?
C15 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C14 C15 C10 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
C10 C15 H15 118.6 . . ?
N3 C16 N4 113.7(5) . . ?
N3 C16 H16 123.1 . . ?
N4 C16 H16 123.1 . . ?
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 O2 1.958(4) . ?
Co1 O1 1.974(4) . ?
Co1 N3 2.001(5) 4_576 ?
Co1 N1 2.019(4) 1_454 ?
O1 C1 1.290(7) . ?
N2 C8 1.335(7) . ?
N2 C6 1.387(7) . ?
N2 H1N2 0.9600 . ?
C1 O3 1.221(7) . ?
C1 C2 1.517(8) . ?
O2 C9 1.272(8) . ?
N1 C8 1.320(7) . ?
N1 C5 1.411(7) . ?
N1 Co1 2.019(4) 1_656 ?
C2 C7 1.392(7) . ?
C2 C3 1.413(7) . ?
N4 C16 1.334(8) . ?
N4 C12 1.405(7) . ?
N4 H1N4 0.8793 . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
O4 C9 1.241(7) . ?
N3 C16 1.325(8) . ?
N3 C13 1.404(7) . ?
N3 Co1 2.001(5) 4_675 ?
C4 C5 1.397(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(7) . ?
C6 C7 1.396(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.495(8) . ?
C10 C15 1.389(9) . ?
C10 C11 1.405(8) . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(9) . ?
C13 C14 1.421(8) . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
