#------------------------------------------------------------------------------
#$Date: 2022-03-18 11:21:44 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104797.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_8104797
loop_
_publ_author_name
'Xia, Yi-Fan'
'Peng, Xiong-Xin'
'Zhong, Yu-Fei'
'Xiao, Wei'
'Hu, Chun-Yan'
'Yuan, Hou-Qun'
_publ_section_title
;
 Crystal structure of catena-poly[bis(4-(4-carboxyphenoxy)benzoato-κ 1
 O)-μ 2-(1,4-bis(1-imidazolyl)benzene-κ 2 N:N′)cobalt(II)],
 C40H28N4O10Co
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              671
_journal_page_last               673
_journal_paper_doi               10.1515/ncrs-2021-0033
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C40 H28 Co N4 O10'
_chemical_formula_weight         783.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.727(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.686(3)
_cell_length_b                   6.2315(4)
_cell_length_c                   21.0994(15)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1410
_cell_measurement_theta_min      4.0340
_cell_volume                     3545.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0386
_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)+(0.0353P)²+2.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2994
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0033_suppl.cif
_cod_data_source_block           2054400
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104797
_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   0.898
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_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_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 1.000000 0.31747(5) 0.750000 0.02879(12) Uani 1 2 d S T P . .
O1 O 0.94572(5) 0.1108(2) 0.73056(8) 0.0411(4) Uani 1 1 d . . . . .
C1 C 0.90568(7) 0.2050(3) 0.72175(10) 0.0331(5) Uani 1 1 d . . . . .
O2 O 0.90511(5) 0.3911(2) 0.74202(8) 0.0471(4) Uani 1 1 d . . . . .
C2 C 0.85839(7) 0.0875(3) 0.68053(11) 0.0340(5) Uani 1 1 d . . . . .
C3 C 0.85939(8) -0.1174(3) 0.65615(11) 0.0418(5) Uani 1 1 d . . . . .
H1 H 0.889623 -0.185350 0.667089 0.050 Uiso 1 1 calc R U . . .
C4 C 0.81568(9) -0.2220(4) 0.61558(12) 0.0501(6) Uani 1 1 d . . . . .
H2 H 0.816288 -0.360238 0.599368 0.060 Uiso 1 1 calc R U . . .
C5 C 0.77149(9) -0.1191(4) 0.59959(12) 0.0497(6) Uani 1 1 d . . . . .
C6 C 0.76957(9) 0.0833(4) 0.62290(14) 0.0565(7) Uani 1 1 d . . . . .
H3 H 0.739226 0.150801 0.611454 0.068 Uiso 1 1 calc R U . . .
C7 C 0.81320(8) 0.1863(4) 0.66363(13) 0.0481(6) Uani 1 1 d . . . . .
H4 H 0.812207 0.324050 0.679935 0.058 Uiso 1 1 calc R U . . .
O3 O 0.72725(6) -0.2174(3) 0.55523(8) 0.0663(6) Uani 1 1 d . . . . .
C8 C 0.70533(8) -0.3596(4) 0.58337(12) 0.0431(5) Uani 1 1 d . . . . .
C9 C 0.66462(8) -0.4674(4) 0.53539(12) 0.0502(6) Uani 1 1 d . . . . .
H5 H 0.653892 -0.441923 0.487865 0.060 Uiso 1 1 calc R U . . .
C10 C 0.64037(8) -0.6119(4) 0.55876(12) 0.0481(6) Uani 1 1 d . . . . .
H6 H 0.612702 -0.683077 0.526651 0.058 Uiso 1 1 calc R U . . .
C11 C 0.65604(7) -0.6544(3) 0.62891(11) 0.0364(5) Uani 1 1 d . . . . .
C12 C 0.69618(8) -0.5421(4) 0.67582(11) 0.0450(6) Uani 1 1 d . . . . .
H7 H 0.706570 -0.565477 0.723396 0.054 Uiso 1 1 calc R U . . .
C13 C 0.72109(9) -0.3961(4) 0.65333(12) 0.0495(6) Uani 1 1 d . . . . .
H8 H 0.748401 -0.322786 0.685413 0.059 Uiso 1 1 calc R U . . .
C14 C 0.62991(8) -0.8193(3) 0.65085(12) 0.0412(5) Uani 1 1 d . . . . .
O4 O 0.59329(7) -0.9093(3) 0.61097(9) 0.0752(6) Uani 1 1 d . . . . .
O5 O 0.64977(7) -0.8593(3) 0.71782(9) 0.0588(5) Uani 1 1 d . . . . .
H14 H 0.6295(12) -0.955(5) 0.7291(17) 0.100(11) Uiso 1 1 d . . . . .
N1 N 1.02428(6) 0.4870(3) 0.83929(8) 0.0344(4) Uani 1 1 d . . . . .
C15 C 1.00141(8) 0.6385(3) 0.85747(11) 0.0393(5) Uani 1 1 d . . . . .
H9 H 0.971148 0.697736 0.827790 0.047 Uiso 1 1 calc R U . . .
N2 N 1.02700(6) 0.6974(3) 0.92413(9) 0.0381(4) Uani 1 1 d . . . . .
C16 C 1.06920(9) 0.5743(4) 0.95001(12) 0.0480(6) Uani 1 1 d . . . . .
H10 H 1.094304 0.578616 0.994979 0.058 Uiso 1 1 calc R U . . .
C17 C 1.06715(8) 0.4469(4) 0.89792(11) 0.0446(5) Uani 1 1 d . . . . .
H11 H 1.091081 0.346323 0.900831 0.053 Uiso 1 1 calc R U . . .
C18 C 1.01303(8) 0.8523(3) 0.96262(11) 0.0393(5) Uani 1 1 d . . . . .
C19 C 1.02476(9) 0.8157(3) 1.03218(12) 0.0464(6) Uani 1 1 d . . . . .
H12 H 1.041509 0.691304 1.053651 0.056 Uiso 1 1 calc R U . . .
C20 C 0.98843(8) 1.0357(3) 0.93023(11) 0.0455(6) Uani 1 1 d . . . . .
H13 H 0.980742 1.059352 0.883309 0.055 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
O1 Co1 O1 98.23(8) . 2_756
O1 Co1 N1 118.70(7) . .
O1 Co1 N1 101.95(6) 2_756 .
O1 Co1 N1 101.94(6) . 2_756
O1 Co1 N1 118.70(7) 2_756 2_756
N1 Co1 N1 116.67(10) . 2_756
C1 O1 Co1 111.32(12) . .
O2 C1 O1 122.02(18) . .
O2 C1 C2 120.91(18) . .
O1 C1 C2 116.90(18) . .
C7 C2 C3 119.1(2) . .
C7 C2 C1 120.36(19) . .
C3 C2 C1 120.49(19) . .
C2 C3 C4 120.4(2) . .
C2 C3 H1 119.8 . .
C4 C3 H1 119.8 . .
C5 C4 C3 119.1(2) . .
C5 C4 H2 120.5 . .
C3 C4 H2 120.5 . .
C6 C5 C4 121.6(2) . .
C6 C5 O3 118.6(2) . .
C4 C5 O3 119.7(2) . .
C5 C6 C7 119.1(2) . .
C5 C6 H3 120.5 . .
C7 C6 H3 120.5 . .
C6 C7 C2 120.8(2) . .
C6 C7 H4 119.6 . .
C2 C7 H4 119.6 . .
C8 O3 C5 118.45(17) . .
C13 C8 O3 124.31(19) . .
C13 C8 C9 120.6(2) . .
O3 C8 C9 115.1(2) . .
C10 C9 C8 119.1(2) . .
C10 C9 H5 120.4 . .
C8 C9 H5 120.4 . .
C9 C10 C11 121.4(2) . .
C9 C10 H6 119.3 . .
C11 C10 H6 119.3 . .
C10 C11 C12 118.38(19) . .
C10 C11 C14 119.04(19) . .
C12 C11 C14 122.6(2) . .
C13 C12 C11 121.0(2) . .
C13 C12 H7 119.5 . .
C11 C12 H7 119.5 . .
C8 C13 C12 119.4(2) . .
C8 C13 H8 120.3 . .
C12 C13 H8 120.3 . .
O4 C14 O5 122.4(2) . .
O4 C14 C11 123.2(2) . .
O5 C14 C11 114.44(19) . .
C14 O5 H14 110.2(19) . .
C15 N1 C17 105.37(17) . .
C15 N1 Co1 128.73(14) . .
C17 N1 Co1 125.50(14) . .
N1 C15 N2 111.65(18) . .
N1 C15 H9 124.2 . .
N2 C15 H9 124.2 . .
C15 N2 C16 106.66(17) . .
C15 N2 C18 127.53(18) . .
C16 N2 C18 125.78(18) . .
C17 C16 N2 106.55(19) . .
C17 C16 H10 126.7 . .
N2 C16 H10 126.7 . .
C16 C17 N1 109.78(19) . .
C16 C17 H11 125.1 . .
N1 C17 H11 125.1 . .
C20 C18 C19 120.8(2) . .
C20 C18 N2 119.92(19) . .
C19 C18 N2 119.28(19) . .
C18 C19 C20 119.7(2) . 5_777
C18 C19 H12 120.1 . .
C20 C19 H12 120.1 5_777 .
C18 C20 C19 119.5(2) . 5_777
C18 C20 H13 120.3 . .
C19 C20 H13 120.3 5_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9672(14) .
Co1 O1 1.9672(14) 2_756
Co1 N1 2.0121(16) .
Co1 N1 2.0121(16) 2_756
O1 C1 1.268(2) .
C1 O2 1.238(2) .
C1 C2 1.497(3) .
C2 C7 1.380(3) .
C2 C3 1.381(3) .
C3 C4 1.383(3) .
C3 H1 0.9300 .
C4 C5 1.370(3) .
C4 H2 0.9300 .
C5 C6 1.363(4) .
C5 O3 1.395(3) .
C6 C7 1.377(3) .
C6 H3 0.9300 .
C7 H4 0.9300 .
O3 C8 1.373(3) .
C8 C13 1.368(3) .
C8 C9 1.383(3) .
C9 C10 1.367(3) .
C9 H5 0.9300 .
C10 C11 1.379(3) .
C10 H6 0.9300 .
C11 C12 1.379(3) .
C11 C14 1.474(3) .
C12 C13 1.376(3) .
C12 H7 0.9300 .
C13 H8 0.9300 .
C14 O4 1.200(3) .
C14 O5 1.308(3) .
O5 H14 0.95(3) .
N1 C15 1.311(3) .
N1 C17 1.377(3) .
C15 N2 1.340(3) .
C15 H9 0.9300 .
N2 C16 1.373(3) .
N2 C18 1.430(3) .
C16 C17 1.336(3) .
C16 H10 0.9300 .
C17 H11 0.9300 .
C18 C20 1.375(3) .
C18 C19 1.378(3) .
C19 C20 1.378(3) 5_777
C19 H12 0.9300 .
C20 H13 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H14 O2 0.95(3) 1.69(3) 2.636(2) 173(3) 4_636 yes
C19 H12 O4 0.93 2.31 3.238(3) 171.9 8_546 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Co1 O1 C1 O2 -18.4(2) . . . .
Co1 O1 C1 C2 156.86(14) . . . .
O2 C1 C2 C7 0.8(3) . . . .
O1 C1 C2 C7 -174.5(2) . . . .
O2 C1 C2 C3 177.8(2) . . . .
O1 C1 C2 C3 2.5(3) . . . .
C7 C2 C3 C4 -0.2(3) . . . .
C1 C2 C3 C4 -177.2(2) . . . .
C2 C3 C4 C5 0.4(3) . . . .
C3 C4 C5 C6 -0.2(4) . . . .
C3 C4 C5 O3 176.1(2) . . . .
C4 C5 C6 C7 -0.1(4) . . . .
O3 C5 C6 C7 -176.5(2) . . . .
C5 C6 C7 C2 0.3(4) . . . .
C3 C2 C7 C6 -0.2(4) . . . .
C1 C2 C7 C6 176.9(2) . . . .
C6 C5 O3 C8 -98.5(3) . . . .
C4 C5 O3 C8 85.0(3) . . . .
C5 O3 C8 C13 7.0(4) . . . .
C5 O3 C8 C9 -173.4(2) . . . .
C13 C8 C9 C10 -0.3(4) . . . .
O3 C8 C9 C10 -179.8(2) . . . .
C8 C9 C10 C11 -0.9(4) . . . .
C9 C10 C11 C12 2.1(4) . . . .
C9 C10 C11 C14 -177.1(2) . . . .
C10 C11 C12 C13 -2.1(4) . . . .
C14 C11 C12 C13 177.1(2) . . . .
O3 C8 C13 C12 179.8(2) . . . .
C9 C8 C13 C12 0.3(4) . . . .
C11 C12 C13 C8 0.9(4) . . . .
C10 C11 C14 O4 -5.2(4) . . . .
C12 C11 C14 O4 175.6(2) . . . .
C10 C11 C14 O5 175.1(2) . . . .
C12 C11 C14 O5 -4.0(3) . . . .
C17 N1 C15 N2 -0.1(2) . . . .
Co1 N1 C15 N2 172.85(14) . . . .
N1 C15 N2 C16 0.1(3) . . . .
N1 C15 N2 C18 -177.91(19) . . . .
C15 N2 C16 C17 0.0(3) . . . .
C18 N2 C16 C17 178.0(2) . . . .
N2 C16 C17 N1 0.0(3) . . . .
C15 N1 C17 C16 0.1(3) . . . .
Co1 N1 C17 C16 -173.16(16) . . . .
C15 N2 C18 C20 -37.2(3) . . . .
C16 N2 C18 C20 145.2(2) . . . .
C15 N2 C18 C19 143.2(2) . . . .
C16 N2 C18 C19 -34.4(3) . . . .
C20 C18 C19 C20 0.2(4) . . . 5_777
N2 C18 C19 C20 179.8(2) . . . 5_777
C19 C18 C20 C19 -0.2(4) . . . 5_777
N2 C18 C20 C19 -179.8(2) . . . 5_777
