#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:54:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239729.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_7239729
loop_
_publ_author_name
'Wang, Jun'
'Chen, Ning-Ning'
'Zhang, Chen'
'Jia, Li-Yong'
'Fan, Liming'
_publ_section_title
;
 Functional group induced structural diversities and photocatalytic,
 magnetic and luminescence sensing properties of four cobalt(ii)
 coordination polymers based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_page_last               820
_journal_paper_doi               10.1039/C9CE01474H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C17 H14 Co N4 O4'
_chemical_formula_weight         397.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.563(19)
_cell_length_b                   12.204(4)
_cell_length_c                   10.119(4)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.89
_cell_volume                     4145(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            81015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.883
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     751
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+8.0281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4531
_reflns_number_total             4853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01474h2.cif
_cod_data_source_block           1_b_sq
_cod_depositor_comments
;Adding full bibliography for 7239726--7239729.cif.

 Adding full bibliography for 7239726--7239729.cif.
;
_cod_database_code               7239729
_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   0.841
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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 0.43823(2) 0.55462(3) 0.59489(10) 0.02266(13) Uani 1 1 d . U . . .
N1 N 0.48448(8) 0.16970(19) 0.0966(5) 0.0210(5) Uani 1 1 d . U . . .
H1AA H 0.4996 0.1572 0.1672 0.025 Uiso 1 1 calc R U . . .
H1AB H 0.4996 0.1589 0.0254 0.025 Uiso 1 1 calc R U . . .
O1 O 0.44080(12) 0.6064(4) -0.1489(4) 0.0369(11) Uani 1 1 d . U . . .
C1 C 0.47226(8) 0.2828(2) 0.0986(5) 0.0170(5) Uani 1 1 d . U . . .
O2 O 0.45148(15) 0.4529(3) -0.2562(4) 0.0301(9) Uani 1 1 d . U . . .
C2 C 0.46642(13) 0.3371(4) -0.0216(4) 0.0160(8) Uani 1 1 d . U . . .
H2 H 0.4706 0.3006 -0.1010 0.019 Uiso 1 1 calc R U . . .
N2 N 0.38227(9) 0.6176(3) 0.6023(5) 0.0324(6) Uani 1 1 d . U . . .
O3 O 0.43704(13) 0.6021(4) 0.3511(4) 0.0391(12) Uani 1 1 d . U . . .
N3 N 0.32247(11) 0.6671(4) 0.6627(4) 0.0393(9) Uani 1 1 d . U . . .
C3 C 0.45428(15) 0.4470(4) -0.0215(5) 0.0192(10) Uani 1 1 d . U . . .
C6 C 0.46468(14) 0.3362(4) 0.2165(4) 0.0209(9) Uani 1 1 d . U . . .
H6 H 0.4678 0.2992 0.2961 0.025 Uiso 1 1 calc R U . . .
C5 C 0.45235(16) 0.4456(4) 0.2163(5) 0.0189(10) Uani 1 1 d . U . . .
C4 C 0.44725(9) 0.5003(2) 0.0992(6) 0.0207(5) Uani 1 1 d . U . . .
H4 H 0.4391 0.5732 0.0998 0.025 Uiso 1 1 calc R U . . .
O4 O 0.45071(15) 0.4459(3) 0.4514(4) 0.0293(9) Uani 1 1 d . U . . .
C7 C 0.44604(17) 0.4999(5) 0.3471(5) 0.0225(10) Uani 1 1 d . U . . .
C9 C 0.35269(14) 0.5947(4) 0.6825(5) 0.0381(9) Uani 1 1 d . U . . .
C8 C 0.44849(18) 0.5091(5) -0.1487(4) 0.0215(9) Uani 1 1 d . U . . .
C10 C 0.37088(15) 0.7052(5) 0.5279(6) 0.0518(13) Uani 1 1 d . U . . .
H10 H 0.3862 0.7380 0.4624 0.062 Uiso 1 1 calc R U . . .
C11 C 0.33332(15) 0.7378(5) 0.5642(5) 0.0552(14) Uani 1 1 d . U . . .
H11 H 0.3185 0.7954 0.5295 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3497(2) 0.5023(6) 0.7765(7) 0.0713(19) Uani 1 1 d . U . . .
H12A H 0.3221 0.4871 0.7943 0.107 Uiso 1 1 calc R U . . .
H12B H 0.3629 0.5213 0.8574 0.107 Uiso 1 1 calc R U . . .
H12C H 0.3620 0.4386 0.7389 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2500 0.6633(6) 0.6633(7) 0.0384(13) Uani 1 2 d S TU P . .
H13 H 0.2500 0.6519 0.5725 0.046 Uiso 1 2 calc R U P . .
C14 C 0.28567(15) 0.6724(5) 0.7355(5) 0.0433(10) Uani 1 1 d . U . . .
C15 C 0.28626(17) 0.6929(5) 0.8681(5) 0.0502(12) Uani 1 1 d . U . . .
H15 H 0.3103 0.6992 0.9132 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2500 0.7043(8) 0.9346(8) 0.0589(18) Uani 1 2 d S TU P . .
N4 N 0.2441(3) 0.7332(8) 1.0698(5) 0.066(3) Uani 0.5 1 d DG U P A -1
C17 C 0.2706(2) 0.8072(8) 1.1330(8) 0.071(3) Uani 0.5 1 d DG U P A -1
H17 H 0.2916 0.8445 1.0930 0.085 Uiso 0.5 1 calc R U P A -1
C18 C 0.2595(3) 0.8143(10) 1.2682(8) 0.078(3) Uani 0.5 1 d DG U P A -1
H18 H 0.2719 0.8571 1.3322 0.093 Uiso 0.5 1 calc R U P A -1
N5 N 0.2262(3) 0.7447(10) 1.2884(6) 0.086(3) Uani 0.5 1 d DG U P A -1
C19 C 0.2167(2) 0.6946(7) 1.1658(8) 0.073(3) Uani 0.5 1 d DG U P A -1
C20 C 0.1829(4) 0.6158(12) 1.1474(16) 0.091(4) Uani 0.5 1 d D U P A -1
H20A H 0.1587 0.6557 1.1329 0.137 Uiso 0.5 1 calc R U P A -1
H20B H 0.1803 0.5712 1.2251 0.137 Uiso 0.5 1 calc R U P A -1
H20C H 0.1882 0.5698 1.0724 0.137 Uiso 0.5 1 calc R U P A -1
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'
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 Co1 O4 95.05(10) 1_556 .
O2 Co1 N2 114.36(19) 1_556 .
O4 Co1 N2 117.94(19) . .
O2 Co1 N1 104.19(17) 1_556 5
O4 Co1 N1 107.11(17) . 5
N2 Co1 N1 115.58(12) . 5
C1 N1 Co1 115.58(18) . 5_544
C1 N1 H1AA 108.4 . .
Co1 N1 H1AA 108.4 5_544 .
C1 N1 H1AB 108.4 . .
Co1 N1 H1AB 108.4 5_544 .
H1AA N1 H1AB 107.4 . .
C6 C1 C2 120.0(2) . .
C6 C1 N1 121.1(5) . .
C2 C1 N1 118.8(4) . .
C8 O2 Co1 106.7(3) . 1_554
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C9 N2 C10 107.2(4) . .
C9 N2 Co1 129.9(3) . .
C10 N2 Co1 122.4(3) . .
C9 N3 C11 108.6(4) . .
C9 N3 C14 126.4(4) . .
C11 N3 C14 125.0(4) . .
C2 C3 C4 119.5(4) . .
C2 C3 C8 121.3(4) . .
C4 C3 C8 119.2(4) . .
C1 C6 C5 120.3(4) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C4 C5 C6 120.2(4) . .
C4 C5 C7 122.1(4) . .
C6 C5 C7 117.7(4) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C7 O4 Co1 103.6(3) . .
O4 C7 O3 120.9(4) . .
O4 C7 C5 119.6(5) . .
O3 C7 C5 119.5(4) . .
N2 C9 N3 109.6(4) . .
N2 C9 C12 127.7(5) . .
N3 C9 C12 122.6(5) . .
O1 C8 O2 122.4(4) . .
O1 C8 C3 121.3(4) . .
O2 C8 C3 116.3(5) . .
N2 C10 C11 109.7(5) . .
N2 C10 H10 125.1 . .
C11 C10 H10 125.1 . .
N3 C11 C10 104.9(4) . .
N3 C11 H11 127.6 . .
C10 C11 H11 127.6 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C14 116.7(6) . 4
C14 C13 H13 121.7 . .
C14 C13 H13 121.7 4 .
C15 C14 C13 122.5(5) . .
C15 C14 N3 119.9(5) . .
C13 C14 N3 117.5(5) . .
C14 C15 C16 118.6(5) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C15 C16 C15 121.1(7) 4 .
C15 C16 N4 111.5(5) 4 .
C15 C16 N4 127.3(6) . .
C17 N4 C19 108.0 . .
C17 N4 C16 120.2(7) . .
C19 N4 C16 131.6(7) . .
N4 C17 C18 108.0 . .
N4 C17 H17 126.0 . .
C18 C17 H17 126.0 . .
N5 C18 C17 108.0 . .
N5 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
C18 N5 C19 108.0 . .
N5 C19 N4 108.0 . .
N5 C19 C20 123.7(9) . .
N4 C19 C20 128.3(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.002(4) 1_556
Co1 O4 2.011(4) .
Co1 N2 2.031(3) .
Co1 N1 2.093(3) 5
N1 C1 1.440(3) .
N1 Co1 2.093(3) 5_544
N1 H1AA 0.8900 .
N1 H1AB 0.8900 .
O1 C8 1.215(9) .
C1 C6 1.383(7) .
C1 C2 1.399(7) .
O2 C8 1.290(7) .
O2 Co1 2.002(4) 1_554
C2 C3 1.401(6) .
C2 H2 0.9300 .
N2 C9 1.313(6) .
N2 C10 1.363(6) .
O3 C7 1.284(9) .
N3 C9 1.360(6) .
N3 C11 1.368(6) .
N3 C14 1.439(6) .
C3 C4 1.405(7) .
C3 C8 1.506(7) .
C6 C5 1.398(7) .
C6 H6 0.9300 .
C5 C4 1.371(8) .
C5 C7 1.495(7) .
C4 H4 0.9300 .
O4 C7 1.254(7) .
C9 C12 1.479(7) .
C10 C11 1.372(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.407(6) .
C13 C14 1.407(6) 4
C13 H13 0.9300 .
C14 C15 1.365(8) .
C15 C16 1.398(7) .
C15 H15 0.9300 .
C16 C15 1.398(7) 4
C16 N4 1.426(9) .
N4 C17 1.4200 .
N4 C19 1.4200 .
C17 C18 1.4200 .
C17 H17 0.9300 .
C18 N5 1.4200 .
C18 H18 0.9300 .
N5 C19 1.4200 .
C19 C20 1.496(11) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
