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#$Date: 2021-07-06 10:59:28 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563969.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_1563969
loop_
_publ_author_name
'Voda, Irina'
'Makhloufi, Gamall'
'Druta, Vadim'
'Lozan, Vasile'
'Shova, Sergiu'
'Bourosh, Paulina'
'Kravtsov, Victor'
'Janiak, Christoph'
_publ_section_title
;
 Mixed-ligand coordination compounds based on the rigid
 4,4′-bis(1-imidazolyl)biphenyl and pyridinedicarboxylate ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              526
_journal_page_last               534
_journal_paper_doi               10.1016/j.ica.2018.06.038
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C32 H28 Co2 N6 O12'
_chemical_formula_weight         806.46
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.036(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3526(6)
_cell_length_b                   7.2743(2)
_cell_length_c                   20.6195(6)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0401
_cell_measurement_theta_min      2.9596
_cell_volume                     3200.71(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5478
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2231
_reflns_number_total             2977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp1_pb_2676.cif
_cod_data_source_block           pb_2676
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563969
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.286887(19) 0.93351(6) 0.10704(2) 0.02830(15) Uani 1 1 d . . .
O1 O 0.22701(10) 1.0071(3) 0.02129(10) 0.0354(5) Uani 1 1 d . . .
O2 O 0.13603(10) 1.1483(3) -0.00401(11) 0.0458(6) Uani 1 1 d . . .
O3 O 0.30251(10) 0.8939(3) 0.20885(10) 0.0355(5) Uani 1 1 d . . .
O4 O 0.25739(11) 0.9114(3) 0.30445(10) 0.0400(6) Uani 1 1 d . . .
O1W O 0.31901(11) 1.2066(3) 0.11631(12) 0.0371(6) Uani 1 1 d . . .
H1W1 H 0.3285(16) 1.257(5) 0.0814(16) 0.056 Uiso 1 1 d . . .
H2W1 H 0.2983(16) 1.270(5) 0.1386(17) 0.056 Uiso 1 1 d . . .
O2W O 0.25831(13) 0.6568(3) 0.09711(12) 0.0428(7) Uani 1 1 d . . .
H1W2 H 0.2665(19) 0.607(5) 0.0664(18) 0.064 Uiso 1 1 d . . .
H2W2 H 0.258(2) 0.597(5) 0.1267(18) 0.064 Uiso 1 1 d . . .
N1 N 0.20327(11) 1.0017(3) 0.14480(12) 0.0266(6) Uani 1 1 d . . .
N2 N 0.36718(12) 0.8673(4) 0.05931(12) 0.0332(7) Uani 1 1 d . . .
N3 N 0.42774(11) 0.8339(4) -0.02403(13) 0.0311(6) Uani 1 1 d . . .
C1 C 0.17390(15) 1.0746(4) 0.03472(15) 0.0319(8) Uani 1 1 d . . .
C2 C 0.15695(14) 1.0626(4) 0.10576(16) 0.0304(7) Uani 1 1 d . . .
C3 C 0.10026(15) 1.1131(5) 0.13092(18) 0.0443(9) Uani 1 1 d . . .
H3A H 0.0680 1.1589 0.1041 0.053 Uiso 1 1 calc R . .
C4 C 0.09280(16) 1.0939(5) 0.19670(18) 0.0499(10) Uani 1 1 d . . .
H4A H 0.0546 1.1238 0.2144 0.060 Uiso 1 1 calc R . .
C5 C 0.14122(15) 1.0312(5) 0.23645(17) 0.0404(9) Uani 1 1 d . . .
H5A H 0.1366 1.0191 0.2809 0.049 Uiso 1 1 calc R . .
C6 C 0.19690(15) 0.9866(4) 0.20842(15) 0.0290(7) Uani 1 1 d . . .
C7 C 0.25688(15) 0.9257(4) 0.24424(15) 0.0274(7) Uani 1 1 d . . .
C8 C 0.37534(15) 0.9086(5) -0.00157(16) 0.0398(9) Uani 1 1 d . . .
H8A H 0.3479 0.9815 -0.0264 0.048 Uiso 1 1 calc R . .
C9 C 0.45435(17) 0.7378(6) 0.02602(17) 0.0534(11) Uani 1 1 d . . .
H9A H 0.4913 0.6701 0.0254 0.064 Uiso 1 1 calc R . .
C10 C 0.41712(17) 0.7591(6) 0.07671(17) 0.0552(11) Uani 1 1 d . . .
H10A H 0.4244 0.7076 0.1176 0.066 Uiso 1 1 calc R . .
C11 C 0.44890(14) 0.8453(4) -0.08957(16) 0.0327(8) Uani 1 1 d . . .
C12 C 0.40787(15) 0.8999(5) -0.13902(16) 0.0380(9) Uani 1 1 d . . .
H12A H 0.3668 0.9305 -0.1301 0.046 Uiso 1 1 calc R . .
C13 C 0.42801(14) 0.9092(5) -0.20191(16) 0.0375(9) Uani 1 1 d . . .
H13A H 0.4003 0.9464 -0.2352 0.045 Uiso 1 1 calc R . .
C14 C 0.48951(14) 0.8633(5) -0.21608(15) 0.0334(8) Uani 1 1 d . . .
C15 C 0.52952(14) 0.8128(5) -0.16499(17) 0.0439(9) Uani 1 1 d . . .
H15A H 0.5709 0.7845 -0.1733 0.053 Uiso 1 1 calc R . .
C16 C 0.50995(14) 0.8031(5) -0.10181(16) 0.0421(9) Uani 1 1 d . . .
H16A H 0.5377 0.7685 -0.0682 0.051 Uiso 1 1 calc R . .
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
N1 Co1 N2 174.02(11) . .
N1 Co1 O1W 91.29(9) . .
N2 Co1 O1W 89.43(9) . .
N1 Co1 O2W 90.87(10) . .
N2 Co1 O2W 88.47(10) . .
O1W Co1 O2W 177.78(10) . .
N1 Co1 O3 76.42(9) . .
N2 Co1 O3 109.52(10) . .
O1W Co1 O3 89.95(9) . .
O2W Co1 O3 90.07(9) . .
N1 Co1 O1 75.91(9) . .
N2 Co1 O1 98.15(9) . .
O1W Co1 O1 91.22(9) . .
O2W Co1 O1 89.80(10) . .
O3 Co1 O1 152.32(8) . .
C1 O1 Co1 114.40(19) . .
C7 O3 Co1 116.6(2) . .
C6 N1 C2 121.7(3) . .
C6 N1 Co1 118.7(2) . .
C2 N1 Co1 119.6(2) . .
C8 N2 C10 104.8(3) . .
C8 N2 Co1 123.0(2) . .
C10 N2 Co1 131.6(2) . .
C8 N3 C9 106.2(3) . .
C8 N3 C11 126.4(3) . .
C9 N3 C11 127.3(3) . .
O2 C1 O1 126.3(3) . .
O2 C1 C2 118.2(3) . .
O1 C1 C2 115.5(3) . .
N1 C2 C3 120.2(3) . .
N1 C2 C1 113.8(3) . .
C3 C2 C1 125.9(3) . .
C4 C3 C2 118.4(3) . .
C5 C4 C3 120.6(3) . .
C4 C5 C6 118.0(3) . .
N1 C6 C5 121.0(3) . .
N1 C6 C7 112.9(3) . .
C5 C6 C7 126.0(3) . .
O4 C7 O3 125.6(3) . .
O4 C7 C6 119.1(3) . .
O3 C7 C6 115.3(3) . .
N2 C8 N3 112.3(3) . .
C10 C9 N3 106.8(3) . .
C9 C10 N2 109.9(3) . .
C16 C11 C12 120.8(3) . .
C16 C11 N3 119.4(3) . .
C12 C11 N3 119.8(3) . .
C11 C12 C13 119.8(3) . .
C12 C13 C14 120.7(3) . .
C15 C14 C13 117.7(3) . .
C15 C14 C14 121.3(3) . 2_654
C13 C14 C14 121.0(4) . 2_654
C14 C15 C16 122.1(3) . .
C11 C16 C15 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.034(2) .
Co1 N2 2.064(2) .
Co1 O1W 2.108(2) .
Co1 O2W 2.111(3) .
Co1 O3 2.133(2) .
Co1 O1 2.211(2) .
O1 C1 1.275(4) .
O2 C1 1.238(4) .
O3 C7 1.259(3) .
O4 C7 1.246(3) .
N1 C6 1.328(4) .
N1 C2 1.329(4) .
N2 C8 1.308(4) .
N2 C10 1.363(4) .
N3 C8 1.341(4) .
N3 C9 1.355(4) .
N3 C11 1.442(4) .
C1 C2 1.524(4) .
C2 C3 1.384(4) .
C3 C4 1.378(5) .
C4 C5 1.374(5) .
C5 C6 1.379(4) .
C6 C7 1.521(4) .
C9 C10 1.344(4) .
C11 C16 1.371(4) .
C11 C12 1.379(4) .
C12 C13 1.382(4) .
C13 C14 1.396(4) .
C14 C15 1.382(4) .
C14 C14 1.484(6) 2_654
C15 C16 1.384(4) .
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
O1W H1W1 O2 0.84(3) 1.92(3) 2.749(3) 170(3) 7_575
O1W H2W1 O4 0.80(3) 1.99(3) 2.782(3) 176(4) 4
O2W H1W2 O1 0.76(4) 2.00(4) 2.745(3) 169(4) 7_565
O2W H2W2 O4 0.75(4) 1.99(4) 2.732(3) 169(4) 4_545

_cod_database_fobs_code 1563969
