#------------------------------------------------------------------------------
#$Date: 2021-07-06 11:01:45 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563970.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_1563970
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 N6 Ni2 O12'
_chemical_formula_weight         806.02
_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                 91.356(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2949(10)
_cell_length_b                   7.2200(5)
_cell_length_c                   20.5173(10)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0965
_cell_measurement_theta_min      2.9733
_cell_volume                     3153.6(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5014
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystAlis
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2418
_reflns_number_total             2934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp2_pb_2677.cif
_cod_data_source_block           pb_2677
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563970
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
Ni1 Ni 0.285899(14) 0.93466(5) 0.106864(15) 0.02389(13) Uani 1 1 d . . .
O1 O 0.22967(8) 1.0095(3) 0.02223(8) 0.0311(5) Uani 1 1 d . . .
O2 O 0.13753(8) 1.1443(3) -0.00328(9) 0.0399(5) Uani 1 1 d . . .
O3 O 0.30504(8) 0.8935(3) 0.20741(8) 0.0306(5) Uani 1 1 d . . .
O4 O 0.26092(9) 0.9121(3) 0.30447(8) 0.0342(5) Uani 1 1 d . . .
O1W O 0.31850(9) 1.2057(3) 0.11690(10) 0.0320(5) Uani 1 1 d . . .
H1W1 H 0.3284(13) 1.256(5) 0.0843(15) 0.048 Uiso 1 1 d . . .
H2W1 H 0.2972(14) 1.274(5) 0.1376(16) 0.048 Uiso 1 1 d . . .
O2W O 0.25547(10) 0.6608(3) 0.09640(10) 0.0370(5) Uani 1 1 d . . .
H1W2 H 0.2516(16) 0.593(5) 0.1264(16) 0.056 Uiso 1 1 d . . .
H2W2 H 0.2622(16) 0.611(6) 0.0673(16) 0.056 Uiso 1 1 d . . .
N1 N 0.20488(9) 1.0001(3) 0.14551(9) 0.0225(5) Uani 1 1 d . . .
N2 N 0.36608(10) 0.8673(3) 0.06165(10) 0.0297(6) Uani 1 1 d . . .
N3 N 0.42754(9) 0.8335(4) -0.02210(10) 0.0275(5) Uani 1 1 d . . .
C1 C 0.17565(13) 1.0722(4) 0.03573(13) 0.0291(6) Uani 1 1 d . . .
C2 C 0.15836(12) 1.0610(4) 0.10702(13) 0.0261(6) Uani 1 1 d . . .
C3 C 0.10143(13) 1.1102(5) 0.13328(14) 0.0396(8) Uani 1 1 d . . .
H3A H 0.0690 1.1564 0.1069 0.047 Uiso 1 1 calc R . .
C4 C 0.09394(13) 1.0893(5) 0.19918(15) 0.0447(9) Uani 1 1 d . . .
H4A H 0.0555 1.1170 0.2173 0.054 Uiso 1 1 calc R . .
C5 C 0.14318(12) 1.0273(4) 0.23896(14) 0.0342(7) Uani 1 1 d . . .
H5A H 0.1387 1.0149 0.2837 0.041 Uiso 1 1 calc R . .
C6 C 0.19895(11) 0.9848(4) 0.20965(12) 0.0238(6) Uani 1 1 d . . .
C7 C 0.25955(12) 0.9248(4) 0.24430(12) 0.0250(6) Uani 1 1 d . . .
C8 C 0.37460(12) 0.9086(4) 0.00025(13) 0.0343(7) Uani 1 1 d . . .
H8A H 0.3472 0.9812 -0.0248 0.041 Uiso 1 1 calc R . .
C9 C 0.45444(13) 0.7388(5) 0.02887(14) 0.0454(9) Uani 1 1 d . . .
H9A H 0.4917 0.6718 0.0285 0.054 Uiso 1 1 calc R . .
C10 C 0.41660(13) 0.7614(5) 0.07967(14) 0.0467(9) Uani 1 1 d . . .
H10A H 0.4238 0.7122 0.1211 0.056 Uiso 1 1 calc R . .
C11 C 0.44904(11) 0.8453(4) -0.08779(12) 0.0269(6) Uani 1 1 d . . .
C12 C 0.40817(12) 0.8996(4) -0.13702(13) 0.0328(7) Uani 1 1 d . . .
H12A H 0.3670 0.9304 -0.1275 0.039 Uiso 1 1 calc R . .
C13 C 0.42794(12) 0.9086(4) -0.20060(13) 0.0340(7) Uani 1 1 d . . .
H13A H 0.4000 0.9458 -0.2336 0.041 Uiso 1 1 calc R . .
C14 C 0.48950(12) 0.8623(4) -0.21572(13) 0.0298(7) Uani 1 1 d . . .
C15 C 0.53010(12) 0.8100(5) -0.16504(13) 0.0382(8) Uani 1 1 d . . .
H15A H 0.5715 0.7803 -0.1742 0.046 Uiso 1 1 calc R . .
C16 C 0.51064(11) 0.8012(5) -0.10136(13) 0.0364(8) Uani 1 1 d . . .
H16A H 0.5385 0.7660 -0.0681 0.044 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'
Ni Ni 0.3393 1.1124 '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 Ni1 N2 176.35(8) . .
N1 Ni1 O1W 91.60(8) . .
N2 Ni1 O1W 89.33(9) . .
N1 Ni1 O2W 89.77(9) . .
N2 Ni1 O2W 89.34(9) . .
O1W Ni1 O2W 178.59(8) . .
N1 Ni1 O3 77.98(7) . .
N2 Ni1 O3 105.57(8) . .
O1W Ni1 O3 88.83(8) . .
O2W Ni1 O3 91.10(8) . .
N1 Ni1 O1 77.83(7) . .
N2 Ni1 O1 98.62(8) . .
O1W Ni1 O1 91.24(8) . .
O2W Ni1 O1 89.40(9) . .
O3 Ni1 O1 155.81(7) . .
C1 O1 Ni1 113.70(16) . .
C7 O3 Ni1 115.24(16) . .
C2 N1 C6 122.0(2) . .
C2 N1 Ni1 119.18(17) . .
C6 N1 Ni1 118.84(17) . .
C8 N2 C10 105.2(2) . .
C8 N2 Ni1 121.58(19) . .
C10 N2 Ni1 132.83(19) . .
C8 N3 C9 106.4(2) . .
C8 N3 C11 125.9(2) . .
C9 N3 C11 127.7(2) . .
O2 C1 O1 126.1(3) . .
O2 C1 C2 118.3(3) . .
O1 C1 C2 115.6(2) . .
N1 C2 C3 120.1(2) . .
N1 C2 C1 113.3(2) . .
C3 C2 C1 126.5(2) . .
C4 C3 C2 118.6(3) . .
C3 C4 C5 120.7(3) . .
C6 C5 C4 117.5(3) . .
N1 C6 C5 121.1(2) . .
N1 C6 C7 112.7(2) . .
C5 C6 C7 126.1(2) . .
O4 C7 O3 125.7(2) . .
O4 C7 C6 119.1(2) . .
O3 C7 C6 115.1(2) . .
N2 C8 N3 111.9(3) . .
C10 C9 N3 106.6(3) . .
C9 C10 N2 110.0(3) . .
C12 C11 C16 120.3(2) . .
C12 C11 N3 119.8(2) . .
C16 C11 N3 120.0(2) . .
C11 C12 C13 120.4(2) . .
C12 C13 C14 120.5(3) . .
C15 C14 C13 118.1(2) . .
C15 C14 C14 120.8(3) . 2_654
C13 C14 C14 121.1(3) . 2_654
C16 C15 C14 121.7(2) . .
C15 C16 C11 119.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.9731(19) .
Ni1 N2 2.022(2) .
Ni1 O1W 2.085(2) .
Ni1 O2W 2.090(2) .
Ni1 O3 2.1143(17) .
Ni1 O1 2.1546(18) .
O1 C1 1.273(3) .
O2 C1 1.241(3) .
O3 C7 1.264(3) .
O4 C7 1.237(3) .
N1 C2 1.327(3) .
N1 C6 1.330(3) .
N2 C8 1.311(3) .
N2 C10 1.364(4) .
N3 C8 1.342(3) .
N3 C9 1.364(4) .
N3 C11 1.436(3) .
C1 C2 1.519(4) .
C2 C3 1.385(4) .
C3 C4 1.373(4) .
C4 C5 1.388(4) .
C5 C6 1.378(3) .
C6 C7 1.522(4) .
C9 C10 1.342(4) .
C11 C12 1.375(4) .
C11 C16 1.385(3) .
C12 C13 1.382(4) .
C13 C14 1.395(4) .
C14 C15 1.389(4) .
C14 C14 1.486(5) 2_654
C15 C16 1.382(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 0.79(3) 1.97(3) 2.755(3) 172(3) 7_575
O1W H2W1 O4 0.80(3) 2.00(3) 2.795(3) 172(4) 4
O2W H1W2 O4 0.79(4) 1.95(4) 2.742(3) 175(4) 4_545
O2W H2W2 O1 0.72(3) 2.04(3) 2.752(3) 171(4) 7_565

_cod_database_fobs_code 1563970
