#------------------------------------------------------------------------------
#$Date: 2021-06-18 12:09:00 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563578.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_1563578
loop_
_publ_author_name
'Du, Xiao-Di'
'Xiao, Hong-Ping'
'Zhou, Xin-Hui'
'Wu, Tao'
'You, Xiao-Zeng'
_publ_section_title
;
 Diversity of coordination modes in the polymers based on
 3,3′,4,4′-biphenylcarboxylate ligand
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1464
_journal_page_last               1472
_journal_paper_doi               10.1016/j.jssc.2010.04.029
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C26 H22 N2 Ni O11'
_chemical_formula_sum            'C26 H22 N2 Ni O11'
_chemical_formula_weight         597.17
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6540(10)
_cell_angle_beta                 102.7290(10)
_cell_angle_gamma                114.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0655(7)
_cell_length_b                   11.3297(8)
_cell_length_c                   12.4775(9)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.30
_cell_volume                     1242.92(15)
_computing_cell_refinement       'SMART; Bruker, 2000'
_computing_data_collection       'SMART; Bruker, 2000'
_computing_data_reduction        'SAINT; Bruker, 2000'
_computing_molecular_graphics    'SHELXTL; Bruker, 2000'
_computing_publication_material  'SHELXTL; Bruker, 2000'
_computing_structure_refinement  'SHELXTL; Bruker, 2000'
_computing_structure_solution    'SHELXTL; Bruker, 2000'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6304
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0335
_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)+(0.0498P)²+0.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3989
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1464.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

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 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563578
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 0.29012(3) 0.13340(2) 0.651077(19) 0.01817(10) Uani 1 1 d . . .
O1 O 0.22652(15) 0.10346(13) 0.47699(11) 0.0213(3) Uani 1 1 d . . .
O2 O 0.45146(17) 0.24051(18) 0.45856(13) 0.0376(4) Uani 1 1 d . . .
O3 O 0.33756(19) -0.04028(16) 0.30556(13) 0.0363(4) Uani 1 1 d . . .
O4 O 0.2857(2) -0.06885(18) 0.11918(14) 0.0470(5) Uani 1 1 d . . .
H4A H 0.3110 -0.1316 0.1241 0.056 Uiso 1 1 d R . .
O5 O -0.34943(19) 0.26588(17) -0.06532(15) 0.0420(4) Uani 1 1 d . . .
O6 O -0.3755(2) 0.44214(19) -0.02004(17) 0.0579(6) Uani 1 1 d . . .
O7 O -0.24231(19) 0.65355(16) 0.09885(14) 0.0369(4) Uani 1 1 d . . .
H7A H -0.2939 0.5763 0.0595 0.044 Uiso 1 1 d R . .
O8 O -0.01511(19) 0.78032(16) 0.20718(16) 0.0446(5) Uani 1 1 d . . .
O9 O 0.52064(15) 0.21093(14) 0.66306(12) 0.0255(3) Uani 1 1 d . . .
H9B H 0.5096 0.2197 0.5951 0.031 Uiso 1 1 d R . .
H9A H 0.5597 0.1573 0.6711 0.031 Uiso 1 1 d R . .
O10 O 0.34584(17) 0.17214(14) 0.82527(12) 0.0262(3) Uani 1 1 d D . .
H10B H 0.310(2) 0.2212(19) 0.8506(19) 0.031 Uiso 1 1 d D . .
H10A H 0.4412(4) 0.211(2) 0.8547(19) 0.031 Uiso 1 1 d D . .
O11 O 0.06669(16) 0.06266(15) 0.65005(13) 0.0323(4) Uani 1 1 d . . .
H11B H -0.0213 0.0077 0.6105 0.039 Uiso 1 1 d R . .
H11A H 0.0415 0.0986 0.6994 0.039 Uiso 1 1 d R . .
N1 N 0.29983(19) 0.32391(16) 0.65043(14) 0.0212(4) Uani 1 1 d . . .
N2 N 0.28036(19) 0.94367(16) 0.65030(15) 0.0237(4) Uani 1 1 d . . .
C1 C 0.1862(2) 0.3373(2) 0.58192(18) 0.0271(5) Uani 1 1 d . . .
H1 H 0.1069 0.2624 0.5344 0.033 Uiso 1 1 calc R . .
C2 C 0.1812(2) 0.4571(2) 0.57839(19) 0.0282(5) Uani 1 1 d . . .
H2 H 0.1009 0.4616 0.5281 0.034 Uiso 1 1 calc R . .
C3 C 0.2958(2) 0.5706(2) 0.64976(18) 0.0240(4) Uani 1 1 d . . .
C4 C 0.4134(2) 0.5566(2) 0.72098(19) 0.0281(5) Uani 1 1 d . . .
H4 H 0.4928 0.6296 0.7706 0.034 Uiso 1 1 calc R . .
C5 C 0.4122(2) 0.4341(2) 0.71808(18) 0.0266(5) Uani 1 1 d . . .
H5 H 0.4933 0.4276 0.7654 0.032 Uiso 1 1 calc R . .
C6 C 0.2893(2) 0.6991(2) 0.65023(18) 0.0251(5) Uani 1 1 d . . .
C7 C 0.2424(3) 0.7374(2) 0.55150(19) 0.0291(5) Uani 1 1 d . . .
H7 H 0.2115 0.6809 0.4832 0.035 Uiso 1 1 calc R . .
C8 C 0.2417(3) 0.8585(2) 0.55460(19) 0.0290(5) Uani 1 1 d . . .
H8 H 0.2129 0.8829 0.4871 0.035 Uiso 1 1 calc R . .
C9 C 0.3226(3) 0.9054(2) 0.74584(19) 0.0314(5) Uani 1 1 d . . .
H9 H 0.3473 0.9614 0.8133 0.038 Uiso 1 1 calc R . .
C10 C 0.3311(3) 0.7873(2) 0.74903(19) 0.0313(5) Uani 1 1 d . . .
H10 H 0.3649 0.7668 0.8173 0.038 Uiso 1 1 calc R . .
C11 C 0.2401(2) 0.1694(2) 0.30238(17) 0.0217(4) Uani 1 1 d . . .
C12 C 0.2321(2) 0.0882(2) 0.20788(17) 0.0234(4) Uani 1 1 d . . .
C13 C 0.1652(3) 0.1016(2) 0.10251(18) 0.0307(5) Uani 1 1 d . . .
H13 H 0.1612 0.0492 0.0393 0.037 Uiso 1 1 calc R . .
C14 C 0.1045(3) 0.1910(2) 0.08942(18) 0.0308(5) Uani 1 1 d . . .
H14 H 0.0567 0.1956 0.0181 0.037 Uiso 1 1 calc R . .
C15 C 0.1148(2) 0.2739(2) 0.18239(17) 0.0246(4) Uani 1 1 d . . .
C16 C 0.1837(2) 0.2621(2) 0.28811(17) 0.0250(4) Uani 1 1 d . . .
H16 H 0.1921 0.3178 0.3509 0.030 Uiso 1 1 calc R . .
C17 C 0.0558(2) 0.3739(2) 0.16965(17) 0.0251(4) Uani 1 1 d . . .
C18 C -0.0813(2) 0.3437(2) 0.09221(17) 0.0251(4) Uani 1 1 d . . .
H18 H -0.1337 0.2601 0.0472 0.030 Uiso 1 1 calc R . .
C19 C -0.1446(2) 0.4325(2) 0.07853(16) 0.0231(4) Uani 1 1 d . . .
C20 C -0.0633(2) 0.5603(2) 0.14593(17) 0.0240(4) Uani 1 1 d . . .
C21 C 0.0768(3) 0.5908(2) 0.22047(19) 0.0314(5) Uani 1 1 d . . .
H21 H 0.1330 0.6755 0.2631 0.038 Uiso 1 1 calc R . .
C22 C 0.1355(3) 0.5006(2) 0.23358(19) 0.0322(5) Uani 1 1 d . . .
H22 H 0.2286 0.5245 0.2853 0.039 Uiso 1 1 calc R . .
C23 C 0.3140(2) 0.16882(19) 0.42132(17) 0.0219(4) Uani 1 1 d . . .
C24 C 0.2905(2) -0.0129(2) 0.21852(18) 0.0278(5) Uani 1 1 d . . .
C25 C -0.2981(2) 0.3767(2) -0.00777(18) 0.0294(5) Uani 1 1 d . . .
C26 C -0.1084(2) 0.6728(2) 0.15152(18) 0.0281(5) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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
O11 Ni1 O1 90.03(6) . .
O11 Ni1 O10 87.76(6) . .
O1 Ni1 O10 175.85(5) . .
O11 Ni1 O9 176.25(6) . .
O1 Ni1 O9 93.52(5) . .
O10 Ni1 O9 88.63(6) . .
O11 Ni1 N2 90.97(7) . 1_545
O1 Ni1 N2 92.49(6) . 1_545
O10 Ni1 N2 91.06(6) . 1_545
O9 Ni1 N2 90.10(6) . 1_545
O11 Ni1 N1 89.13(6) . .
O1 Ni1 N1 87.05(6) . .
O10 Ni1 N1 89.40(6) . .
O9 Ni1 N1 89.83(6) . .
N2 Ni1 N1 179.53(6) 1_545 .
C23 O1 Ni1 122.98(13) . .
C24 O4 H4A 111.7 . .
C26 O7 H7A 112.0 . .
Ni1 O9 H9B 94.7 . .
Ni1 O9 H9A 115.6 . .
H9B O9 H9A 106.1 . .
Ni1 O10 H10B 112.9(17) . .
Ni1 O10 H10A 111.9(17) . .
H10B O10 H10A 106(2) . .
Ni1 O11 H11B 141.0 . .
Ni1 O11 H11A 120.0 . .
H11B O11 H11A 98.8 . .
C1 N1 C5 116.73(17) . .
C1 N1 Ni1 119.37(13) . .
C5 N1 Ni1 123.87(14) . .
C9 N2 C8 116.55(18) . .
C9 N2 Ni1 121.24(14) . 1_565
C8 N2 Ni1 122.06(14) . 1_565
N1 C1 C2 123.2(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.1(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 116.67(19) . .
C2 C3 C6 120.83(19) . .
C4 C3 C6 122.5(2) . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.35(19) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C10 C6 C7 116.81(19) . .
C10 C6 C3 121.7(2) . .
C7 C6 C3 121.5(2) . .
C8 C7 C6 120.1(2) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N2 C8 C7 123.3(2) . .
N2 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
N2 C9 C10 123.3(2) . .
N2 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C9 C10 C6 119.9(2) . .
C9 C10 H10 120.1 . .
C6 C10 H10 120.1 . .
C16 C11 C12 119.28(18) . .
C16 C11 C23 116.22(18) . .
C12 C11 C23 124.42(18) . .
C13 C12 C11 118.73(19) . .
C13 C12 C24 119.83(19) . .
C11 C12 C24 121.43(18) . .
C14 C13 C12 121.5(2) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 120.2(2) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C16 118.43(19) . .
C14 C15 C17 120.96(19) . .
C16 C15 C17 120.61(19) . .
C11 C16 C15 121.78(19) . .
C11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C18 C17 C22 117.80(19) . .
C18 C17 C15 120.68(19) . .
C22 C17 C15 121.52(19) . .
C17 C18 C19 123.28(19) . .
C17 C18 H18 118.4 . .
C19 C18 H18 118.4 . .
C18 C19 C20 118.13(18) . .
C18 C19 C25 114.32(18) . .
C20 C19 C25 127.54(18) . .
C21 C20 C19 117.96(19) . .
C21 C20 C26 113.13(19) . .
C19 C20 C26 128.90(19) . .
C22 C21 C20 122.7(2) . .
C22 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C21 C22 C17 120.1(2) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
O2 C23 O1 125.96(19) . .
O2 C23 C11 116.93(18) . .
O1 C23 C11 116.81(17) . .
O3 C24 O4 123.8(2) . .
O3 C24 C12 124.9(2) . .
O4 C24 C12 111.29(19) . .
O5 C25 O6 119.6(2) . .
O5 C25 C19 119.60(19) . .
O6 C25 C19 120.75(19) . .
O8 C26 O7 121.3(2) . .
O8 C26 C20 118.6(2) . .
O7 C26 C20 120.04(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O11 2.0522(15) .
Ni1 O1 2.0816(14) .
Ni1 O10 2.0828(15) .
Ni1 O9 2.0825(14) .
Ni1 N2 2.1105(17) 1_545
Ni1 N1 2.1210(16) .
O1 C23 1.275(2) .
O2 C23 1.235(3) .
O3 C24 1.204(3) .
O4 C24 1.328(3) .
O4 H4A 0.8500 .
O5 C25 1.233(3) .
O6 C25 1.271(3) .
O7 C26 1.281(3) .
O7 H7A 0.8500 .
O8 C26 1.220(3) .
O9 H9B 0.8500 .
O9 H9A 0.8499 .
O10 H10B 0.85(2) .
O10 H10A 0.85(2) .
O11 H11B 0.8498 .
O11 H11A 0.8498 .
N1 C1 1.339(3) .
N1 C5 1.343(3) .
N2 C9 1.342(3) .
N2 C8 1.345(3) .
N2 Ni1 2.1105(16) 1_565
C1 C2 1.382(3) .
C1 H1 0.9300 .
C2 C3 1.388(3) .
C2 H2 0.9300 .
C3 C4 1.389(3) .
C3 C6 1.484(3) .
C4 C5 1.380(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.386(3) .
C6 C7 1.388(3) .
C7 C8 1.373(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.379(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.390(3) .
C11 C12 1.401(3) .
C11 C23 1.508(3) .
C12 C13 1.389(3) .
C12 C24 1.488(3) .
C13 C14 1.384(3) .
C13 H13 0.9300 .
C14 C15 1.389(3) .
C14 H14 0.9300 .
C15 C16 1.393(3) .
C15 C17 1.484(3) .
C16 H16 0.9300 .
C17 C18 1.388(3) .
C17 C22 1.389(3) .
C18 C19 1.397(3) .
C18 H18 0.9300 .
C19 C20 1.415(3) .
C19 C25 1.518(3) .
C20 C21 1.394(3) .
C20 C26 1.520(3) .
C21 C22 1.377(3) .
C21 H21 0.9300 .
C22 H22 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
O11 H11A O8 0.85 1.87 2.694(2) 163.9 2_566
O11 H11B O1 0.85 1.92 2.771(2) 174.4 2_556
O10 H10A O5 0.850(16) 1.930(6) 2.767(2) 168(2) 1_656
O10 H10B O7 0.85(2) 1.93(2) 2.774(2) 174(2) 2_566
O9 H9A O3 0.85 1.99 2.839(2) 176.7 2_656
O9 H9B O1 0.85 2.61 3.0333(19) 112.4 .
O9 H9B O2 0.85 1.74 2.580(2) 167.5 .
O7 H7A O6 0.85 1.53 2.378(2) 173.6 .
O4 H4A O5 0.85 1.85 2.639(2) 153.5 2
