#------------------------------------------------------------------------------
#$Date: 2023-03-02 10:47:40 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106812.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_8106812
loop_
_publ_author_name
'Li, Shi-Hui'
'Hu, Xu-Ze'
'Zhao, Yan'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-μ2-4,4′-biphenyl-4,4′-diyldipyridine-κ2
 N:N′-bis(5-carboxy-2,6-dimethylpyridine-3-carboxylato-\kO)nickel(II)]
 dihydrate, C40H40N4O12Ni
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               159
_journal_paper_doi               10.1515/ncrs-2015-0066
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C40 H40 N4 Ni O12'
_chemical_formula_weight         827.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.394(6)
_cell_angle_beta                 77.966(6)
_cell_angle_gamma                69.868(8)
_cell_formula_units_Z            1
_cell_length_a                   7.6612(6)
_cell_length_b                   8.0725(7)
_cell_length_c                   16.3021(10)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.90
_cell_volume                     923.75(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7301
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0492
_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)+(0.0986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                2864
_reflns_number_total             3429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0066_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        923.75(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.0000 1.0000 0.0000 0.0264(2) Uani 1 2 d S . .
O1 O 0.9635(3) 0.3747(3) 0.18295(14) 0.0388(6) Uani 1 1 d . . .
H1W H 0.9911 0.4555 0.1553 0.058 Uiso 1 1 d R . .
H2W H 0.8549 0.4290 0.1971 0.058 Uiso 1 1 d R . .
O2 O 1.0938(3) 1.1959(3) 0.03098(13) 0.0328(5) Uani 1 1 d . . .
H3W H 1.0596 1.2716 -0.0027 0.049 Uiso 1 1 d R . .
H4W H 1.0636 1.2446 0.0869 0.049 Uiso 1 1 d R . .
O3 O 1.1902(3) 0.8363(3) 0.06615(13) 0.0320(5) Uani 1 1 d . . .
O4 O 1.0513(4) 0.6355(3) 0.09608(15) 0.0404(6) Uani 1 1 d . . .
O5 O 0.9643(4) 0.6075(4) 0.40487(16) 0.0563(8) Uani 1 1 d . . .
H5 H 0.9108 0.5763 0.4480 0.084 Uiso 1 1 calc R . .
O6 O 1.2197(4) 0.4753(4) 0.45694(16) 0.0577(8) Uani 1 1 d . . .
N1 N 0.7781(4) 1.0544(3) 0.11035(16) 0.0310(6) Uani 1 1 d . . .
N2 N 1.5581(4) 0.5387(4) 0.22593(17) 0.0356(7) Uani 1 1 d . . .
C1 C 1.4694(4) 0.5986(4) 0.1629(2) 0.0311(7) Uani 1 1 d . . .
C2 C 1.2713(4) 0.6462(4) 0.17433(19) 0.0281(7) Uani 1 1 d . . .
C3 C 1.1705(5) 0.6283(4) 0.2524(2) 0.0314(7) Uani 1 1 d . . .
H3 H 1.0393 0.6568 0.2614 0.038 Uiso 1 1 calc R . .
C4 C 1.2619(5) 0.5684(4) 0.3177(2) 0.0323(7) Uani 1 1 d . . .
C5 C 1.4595(5) 0.5253(4) 0.3025(2) 0.0346(8) Uani 1 1 d . . .
C6 C 1.1487(5) 0.5461(5) 0.3994(2) 0.0380(8) Uani 1 1 d . . .
C7 C 1.1640(4) 0.7097(4) 0.10591(19) 0.0290(7) Uani 1 1 d . . .
C8 C 1.5779(5) 0.4607(6) 0.3666(2) 0.0509(10) Uani 1 1 d . . .
H8A H 1.7085 0.4441 0.3420 0.076 Uiso 1 1 calc R . .
H8B H 1.5682 0.3503 0.3852 0.076 Uiso 1 1 calc R . .
H8C H 1.5328 0.5462 0.4137 0.076 Uiso 1 1 calc R . .
C9 C 1.5966(5) 0.6044(6) 0.0810(2) 0.0465(9) Uani 1 1 d . . .
H9A H 1.6865 0.6570 0.0902 0.070 Uiso 1 1 calc R . .
H9B H 1.5216 0.6735 0.0441 0.070 Uiso 1 1 calc R . .
H9C H 1.6638 0.4864 0.0561 0.070 Uiso 1 1 calc R . .
C10 C 0.5997(5) 1.0746(5) 0.1045(2) 0.0371(8) Uani 1 1 d . . .
H10 H 0.5702 1.0903 0.0518 0.045 Uiso 1 1 calc R . .
C11 C 0.4592(5) 1.0736(5) 0.1711(2) 0.0405(8) Uani 1 1 d . . .
H11 H 0.3382 1.0889 0.1629 0.049 Uiso 1 1 calc R . .
C12 C 0.4955(5) 1.0498(4) 0.2510(2) 0.0316(7) Uani 1 1 d . . .
C13 C 0.6784(5) 1.0340(4) 0.2580(2) 0.0347(7) Uani 1 1 d . . .
H13 H 0.7110 1.0194 0.3101 0.042 Uiso 1 1 calc R . .
C14 C 0.8109(5) 1.0397(4) 0.1879(2) 0.0328(7) Uani 1 1 d . . .
H14 H 0.9305 1.0331 0.1949 0.039 Uiso 1 1 calc R . .
C15 C 0.3506(5) 1.0380(4) 0.3247(2) 0.0319(7) Uani 1 1 d . . .
C16 C 0.1585(5) 1.1195(5) 0.3287(2) 0.0453(9) Uani 1 1 d . . .
H16 H 0.1183 1.1860 0.2848 0.054 Uiso 1 1 calc R . .
C17 C 0.0240(5) 1.1042(5) 0.3968(2) 0.0461(9) Uani 1 1 d . . .
H17 H -0.1044 1.1607 0.3971 0.055 Uiso 1 1 calc R . .
C18 C 0.0729(4) 1.0088(4) 0.46383(19) 0.0321(7) Uani 1 1 d . . .
C19 C 0.2673(5) 0.9286(6) 0.4603(2) 0.0508(10) Uani 1 1 d . . .
H19 H 0.3073 0.8639 0.5047 0.061 Uiso 1 1 calc R . .
C20 C 0.4020(5) 0.9431(6) 0.3924(2) 0.0501(10) Uani 1 1 d . . .
H20 H 0.5305 0.8876 0.3922 0.060 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
O2 Ni1 O2 180.00(12) 2_775 .
O2 Ni1 O3 86.06(8) 2_775 2_775
O2 Ni1 O3 93.94(8) . 2_775
O2 Ni1 O3 93.94(8) 2_775 .
O2 Ni1 O3 86.06(8) . .
O3 Ni1 O3 180.00(9) 2_775 .
O2 Ni1 N1 85.91(10) 2_775 .
O2 Ni1 N1 94.09(10) . .
O3 Ni1 N1 90.27(9) 2_775 .
O3 Ni1 N1 89.73(9) . .
O2 Ni1 N1 94.09(10) 2_775 2_775
O2 Ni1 N1 85.91(10) . 2_775
O3 Ni1 N1 89.73(9) 2_775 2_775
O3 Ni1 N1 90.27(9) . 2_775
N1 Ni1 N1 180.00(15) . 2_775
H1W O1 H2W 95.2 . .
Ni1 O2 H3W 103.4 . .
Ni1 O2 H4W 121.5 . .
H3W O2 H4W 112.8 . .
C7 O3 Ni1 124.13(19) . .
C6 O5 H5 109.5 . .
C14 N1 C10 115.6(3) . .
C14 N1 Ni1 123.0(2) . .
C10 N1 Ni1 120.3(2) . .
C5 N2 C1 121.1(3) . .
N2 C1 C2 121.3(3) . .
N2 C1 C9 115.3(3) . .
C2 C1 C9 123.4(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 C7 118.3(3) . .
C1 C2 C7 123.9(3) . .
C2 C3 C4 121.0(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.5(3) . .
C3 C4 C6 119.0(3) . .
C5 C4 C6 122.5(3) . .
N2 C5 C4 120.5(3) . .
N2 C5 C8 114.7(3) . .
C4 C5 C8 124.8(3) . .
O6 C6 O5 122.5(3) . .
O6 C6 C4 123.3(3) . .
O5 C6 C4 114.2(3) . .
O4 C7 O3 125.9(3) . .
O4 C7 C2 116.4(3) . .
O3 C7 C2 117.7(3) . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C1 C9 H9A 109.5 . .
C1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 C11 124.0(3) . .
N1 C10 H10 118.0 . .
C11 C10 H10 118.0 . .
C10 C11 C12 120.4(3) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 115.9(3) . .
C11 C12 C15 122.5(3) . .
C13 C12 C15 121.6(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
N1 C14 C13 123.9(3) . .
N1 C14 H14 118.1 . .
C13 C14 H14 118.1 . .
C16 C15 C20 116.8(3) . .
C16 C15 C12 121.6(3) . .
C20 C15 C12 121.6(3) . .
C15 C16 C17 121.3(3) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C18 C17 C16 122.5(3) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C17 C18 C19 116.2(3) . .
C17 C18 C18 122.1(4) . 2_576
C19 C18 C18 121.8(4) . 2_576
C20 C19 C18 121.5(3) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C15 121.7(3) . .
C19 C20 H20 119.2 . .
C15 C20 H20 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.055(2) 2_775
Ni1 O2 2.055(2) .
Ni1 O3 2.081(2) 2_775
Ni1 O3 2.081(2) .
Ni1 N1 2.132(3) .
Ni1 N1 2.132(3) 2_775
O1 H1W 0.8498 .
O1 H2W 0.7800 .
O2 H3W 0.8281 .
O2 H4W 0.9469 .
O3 C7 1.256(4) .
O4 C7 1.243(4) .
O5 C6 1.310(4) .
O5 H5 0.8200 .
O6 C6 1.221(4) .
N1 C14 1.336(4) .
N1 C10 1.344(4) .
N2 C5 1.342(4) .
N2 C1 1.343(4) .
C1 C2 1.404(4) .
C1 C9 1.490(5) .
C2 C3 1.378(4) .
C2 C7 1.504(4) .
C3 C4 1.388(4) .
C3 H3 0.9300 .
C4 C5 1.399(5) .
C4 C6 1.475(5) .
C5 C8 1.498(4) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.362(5) .
C10 H10 0.9300 .
C11 C12 1.386(5) .
C11 H11 0.9300 .
C12 C13 1.391(5) .
C12 C15 1.483(5) .
C13 C14 1.373(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.378(5) .
C15 C20 1.384(5) .
C16 C17 1.384(5) .
C16 H16 0.9300 .
C17 C18 1.371(5) .
C17 H17 0.9300 .
C18 C19 1.394(5) .
C18 C18 1.488(6) 2_576
C19 C20 1.381(5) .
C19 H19 0.9300 .
C20 H20 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
O1 H1W O4 0.85 1.87 2.721(3) 179.1 .
O1 H2W N2 0.78 2.09 2.859(4) 170.5 1_455
O2 H3W O4 0.83 1.92 2.691(3) 154.7 2_775
O2 H4W O1 0.95 1.77 2.696(3) 166.4 1_565
O5 H5 O6 0.82 1.79 2.608(4) 175.6 2_766
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
O2 Ni1 O3 C7 -31.7(2) 2_775 . . .
O2 Ni1 O3 C7 148.3(2) . . . .
O3 Ni1 O3 C7 0(100) 2_775 . . .
N1 Ni1 O3 C7 54.1(2) . . . .
N1 Ni1 O3 C7 -125.9(2) 2_775 . . .
O2 Ni1 N1 C14 118.1(3) 2_775 . . .
O2 Ni1 N1 C14 -61.9(3) . . . .
O3 Ni1 N1 C14 -155.8(3) 2_775 . . .
O3 Ni1 N1 C14 24.2(3) . . . .
N1 Ni1 N1 C14 159(100) 2_775 . . .
O2 Ni1 N1 C10 -49.8(2) 2_775 . . .
O2 Ni1 N1 C10 130.2(2) . . . .
O3 Ni1 N1 C10 36.3(2) 2_775 . . .
O3 Ni1 N1 C10 -143.7(2) . . . .
N1 Ni1 N1 C10 -9(100) 2_775 . . .
C5 N2 C1 C2 -1.2(5) . . . .
C5 N2 C1 C9 -179.2(3) . . . .
N2 C1 C2 C3 -0.4(5) . . . .
C9 C1 C2 C3 177.5(3) . . . .
N2 C1 C2 C7 -178.4(3) . . . .
C9 C1 C2 C7 -0.5(5) . . . .
C1 C2 C3 C4 1.2(5) . . . .
C7 C2 C3 C4 179.3(3) . . . .
C2 C3 C4 C5 -0.4(5) . . . .
C2 C3 C4 C6 -178.1(3) . . . .
C1 N2 C5 C4 2.0(5) . . . .
C1 N2 C5 C8 -178.5(3) . . . .
C3 C4 C5 N2 -1.2(5) . . . .
C6 C4 C5 N2 176.4(3) . . . .
C3 C4 C5 C8 179.4(3) . . . .
C6 C4 C5 C8 -3.0(6) . . . .
C3 C4 C6 O6 171.3(3) . . . .
C5 C4 C6 O6 -6.3(6) . . . .
C3 C4 C6 O5 -8.2(5) . . . .
C5 C4 C6 O5 174.3(3) . . . .
Ni1 O3 C7 O4 18.8(4) . . . .
Ni1 O3 C7 C2 -158.4(2) . . . .
C3 C2 C7 O4 -48.1(4) . . . .
C1 C2 C7 O4 129.9(3) . . . .
C3 C2 C7 O3 129.3(3) . . . .
C1 C2 C7 O3 -52.7(4) . . . .
C14 N1 C10 C11 -2.7(5) . . . .
Ni1 N1 C10 C11 166.1(3) . . . .
N1 C10 C11 C12 -0.3(6) . . . .
C10 C11 C12 C13 2.1(5) . . . .
C10 C11 C12 C15 -176.6(3) . . . .
C11 C12 C13 C14 -0.9(5) . . . .
C15 C12 C13 C14 177.9(3) . . . .
C10 N1 C14 C13 4.0(5) . . . .
Ni1 N1 C14 C13 -164.4(3) . . . .
C12 C13 C14 N1 -2.3(5) . . . .
C11 C12 C15 C16 -27.6(5) . . . .
C13 C12 C15 C16 153.7(4) . . . .
C11 C12 C15 C20 151.7(4) . . . .
C13 C12 C15 C20 -27.0(5) . . . .
C20 C15 C16 C17 -1.0(6) . . . .
C12 C15 C16 C17 178.4(3) . . . .
C15 C16 C17 C18 0.2(6) . . . .
C16 C17 C18 C19 0.7(6) . . . .
C16 C17 C18 C18 -179.1(4) . . . 2_576
C17 C18 C19 C20 -0.9(6) . . . .
C18 C18 C19 C20 179.0(4) 2_576 . . .
C18 C19 C20 C15 0.1(7) . . . .
C16 C15 C20 C19 0.8(6) . . . .
C12 C15 C20 C19 -178.5(4) . . . .
