#------------------------------------------------------------------------------
#$Date: 2021-04-07 09:57:35 +0300 (Wed, 07 Apr 2021) $
#$Revision: 263937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561517.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_1561517
loop_
_publ_author_name
'Wang, Chao'
'Zhao, Jun'
'Xia, Liang'
'Wu, Xue-Qian'
'Wang, Jian-Fang'
'Dong, Wen-Wen'
'Wu, Ya-Pan'
_publ_section_title
;
 Utilization of mixed ligands to construct diverse Ni(II)-coordination
 polymers based on terphenyl-2,2′,4,4′-tetracarboxylic acid
 and varied N-donor co-ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              273
_journal_page_last               278
_journal_paper_doi               10.1016/j.jssc.2016.03.049
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'C36 H34 N4 Ni O12'
_chemical_formula_weight         773.38
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.271(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.559(5)
_cell_length_b                   13.824(3)
_cell_length_c                   13.607(4)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     3405.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17872
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0484
_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)+(0.0558P)²+5.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3507
_reflns_number_total             3897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-273.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_H-M      C2/c
_cod_database_code               1561517
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 0.5000 0.45631(3) 0.2500 0.02150(13) Uani 1 2 d S . .
O1 O 0.39199(9) 0.46734(11) 0.11309(13) 0.0267(3) Uani 1 1 d . . .
O2 O 0.39923(10) 0.48284(15) -0.04546(16) 0.0385(4) Uani 1 1 d . . .
O3 O 0.23452(10) 0.80376(13) -0.15125(18) 0.0425(5) Uani 1 1 d D . .
O4 O 0.11419(12) 0.77319(15) -0.2318(2) 0.0703(8) Uani 1 1 d . . .
O5 O 0.47383(10) 0.56762(13) 0.32845(14) 0.0320(4) Uani 1 1 d D . .
H5A H 0.4392(12) 0.6064(19) 0.287(2) 0.048 Uiso 1 1 d D . .
H5B H 0.4633(16) 0.544(2) 0.377(2) 0.048 Uiso 1 1 d D . .
O6 O 0.19925(11) 0.01791(14) 0.28924(17) 0.0393(4) Uani 1 1 d D . .
H6B H 0.1725(15) -0.001(3) 0.317(2) 0.059 Uiso 1 1 d D . .
H6A H 0.1763(15) 0.013(3) 0.2190(8) 0.059 Uiso 1 1 d D . .
N1 N 0.45948(10) 0.35124(13) 0.31348(16) 0.0273(4) Uani 1 1 d . . .
N2 N 0.43640(12) 0.24858(15) 0.41604(18) 0.0322(4) Uani 1 1 d . . .
C1 C 0.36582(12) 0.48573(15) 0.01015(18) 0.0227(4) Uani 1 1 d . . .
C2 C 0.28517(12) 0.51554(16) -0.05064(17) 0.0230(4) Uani 1 1 d . . .
C7 C 0.26934(13) 0.61071(16) -0.08830(19) 0.0270(5) Uani 1 1 d . . .
H7 H 0.3075 0.6522 -0.0787 0.032 Uiso 1 1 calc R . .
C6 C 0.19652(13) 0.64422(16) -0.14041(19) 0.0289(5) Uani 1 1 d . . .
C5 C 0.13980(13) 0.58112(18) -0.1571(2) 0.0330(5) Uani 1 1 d . . .
H5 H 0.0912 0.6027 -0.1924 0.040 Uiso 1 1 calc R . .
C4 C 0.15527(13) 0.48606(18) -0.1213(2) 0.0324(5) Uani 1 1 d . . .
H6 H 0.1167 0.4442 -0.1338 0.039 Uiso 1 1 calc R . .
C3 C 0.22795(12) 0.45189(15) -0.06683(19) 0.0253(4) Uani 1 1 d . . .
C8 C 0.17786(14) 0.74651(18) -0.1787(2) 0.0355(5) Uani 1 1 d . . .
C9 C 0.24120(12) 0.34860(15) -0.03092(18) 0.0250(4) Uani 1 1 d . . .
C10 C 0.20875(13) 0.30972(17) 0.0302(2) 0.0301(5) Uani 1 1 d . . .
H10 H 0.1809 0.3495 0.0509 0.036 Uiso 1 1 calc R . .
C11 C 0.28264(12) 0.28750(16) -0.0606(2) 0.0281(5) Uani 1 1 d . . .
H11 H 0.3049 0.3117 -0.1011 0.034 Uiso 1 1 calc R . .
C12 C 0.48045(14) 0.32055(17) 0.4155(2) 0.0317(5) Uani 1 1 d . . .
H12 H 0.5204 0.3452 0.4790 0.038 Uiso 1 1 calc R . .
C13 C 0.39935(15) 0.2959(2) 0.2462(2) 0.0431(7) Uani 1 1 d . . .
H13 H 0.3725 0.3017 0.1690 0.052 Uiso 1 1 calc R . .
C14 C 0.38479(15) 0.2321(2) 0.3079(2) 0.0474(7) Uani 1 1 d . . .
H14 H 0.3473 0.1862 0.2822 0.057 Uiso 1 1 calc R . .
C15 C 0.44474(17) 0.1914(2) 0.5122(2) 0.0412(6) Uani 1 1 d . . .
H15A H 0.3974 0.1863 0.5113 0.049 Uiso 1 1 calc R . .
H15B H 0.4790 0.2236 0.5807 0.049 Uiso 1 1 calc R . .
C16 C 0.47332(16) 0.09105(18) 0.5082(2) 0.0363(6) Uani 1 1 d . . .
C17 C 0.42466(16) 0.0164(2) 0.4498(2) 0.0422(6) Uani 1 1 d . . .
H17 H 0.3740 0.0271 0.4158 0.051 Uiso 1 1 calc R . .
C18 C 0.54832(16) 0.0738(2) 0.5576(2) 0.0413(6) Uani 1 1 d . . .
H18 H 0.5812 0.1233 0.5965 0.050 Uiso 1 1 calc R . .
H3 H 0.2166 0.8588 -0.1755 0.071(12) Uiso 1 1 d RD . .
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
N1 Ni1 N1 90.16(11) 2_655 .
N1 Ni1 O5 172.25(7) 2_655 .
N1 Ni1 O5 92.99(8) . .
N1 Ni1 O5 92.99(8) 2_655 2_655
N1 Ni1 O5 172.25(7) . 2_655
O5 Ni1 O5 84.79(10) . 2_655
N1 Ni1 O1 98.37(7) 2_655 .
N1 Ni1 O1 87.47(7) . .
O5 Ni1 O1 88.85(7) . .
O5 Ni1 O1 85.07(7) 2_655 .
N1 Ni1 O1 87.47(7) 2_655 2_655
N1 Ni1 O1 98.37(7) . 2_655
O5 Ni1 O1 85.07(7) . 2_655
O5 Ni1 O1 88.85(7) 2_655 2_655
O1 Ni1 O1 171.76(9) . 2_655
C1 O1 Ni1 134.84(14) . .
C8 O3 H3 105.6 . .
Ni1 O5 H5A 118(2) . .
Ni1 O5 H5B 110(2) . .
H5A O5 H5B 108.0(15) . .
H6B O6 H6A 110.7(16) . .
C12 N1 C13 105.5(2) . .
C12 N1 Ni1 132.54(16) . .
C13 N1 Ni1 121.98(16) . .
C12 N2 C14 107.4(2) . .
C12 N2 C15 127.4(2) . .
C14 N2 C15 125.0(2) . .
O2 C1 O1 126.9(2) . .
O2 C1 C2 117.00(19) . .
O1 C1 C2 116.07(19) . .
C7 C2 C3 120.2(2) . .
C7 C2 C1 117.48(19) . .
C3 C2 C1 122.31(19) . .
C2 C7 C6 120.5(2) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C5 C6 C7 119.4(2) . .
C5 C6 C8 118.8(2) . .
C7 C6 C8 121.8(2) . .
C4 C5 C6 120.3(2) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C4 C3 121.1(2) . .
C5 C4 H6 119.4 . .
C3 C4 H6 119.4 . .
C4 C3 C2 118.6(2) . .
C4 C3 C9 118.7(2) . .
C2 C3 C9 122.7(2) . .
O4 C8 O3 123.3(2) . .
O4 C8 C6 121.4(2) . .
O3 C8 C6 115.3(2) . .
C11 C9 C10 118.1(2) . .
C11 C9 C3 122.0(2) . .
C10 C9 C3 119.9(2) . .
C11 C10 C9 121.3(2) 7 .
C11 C10 H10 119.4 7 .
C9 C10 H10 119.4 . .
C9 C11 C10 120.7(2) . 7
C9 C11 H11 119.7 . .
C10 C11 H11 119.7 7 .
N1 C12 N2 111.0(2) . .
N1 C12 H12 124.5 . .
N2 C12 H12 124.5 . .
C14 C13 N1 110.2(2) . .
C14 C13 H13 124.9 . .
N1 C13 H13 124.9 . .
C13 C14 N2 105.9(2) . .
C13 C14 H14 127.1 . .
N2 C14 H14 127.1 . .
N2 C15 C16 110.1(2) . .
N2 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
N2 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C18 C16 C17 119.0(3) . .
C18 C16 C15 120.1(2) . .
C17 C16 C15 120.8(3) . .
C18 C17 C16 120.2(3) 5_656 .
C18 C17 H17 119.9 5_656 .
C16 C17 H17 119.9 . .
C16 C18 C17 120.8(3) . 5_656
C16 C18 H18 119.6 . .
C17 C18 H18 119.6 5_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.0571(19) 2_655
Ni1 N1 2.0571(19) .
Ni1 O5 2.0834(17) .
Ni1 O5 2.0834(17) 2_655
Ni1 O1 2.1228(16) .
Ni1 O1 2.1228(16) 2_655
O1 C1 1.266(3) .
O2 C1 1.240(3) .
O3 C8 1.308(3) .
O3 H3 0.8417 .
O4 C8 1.215(3) .
O5 H5A 0.855(10) .
O5 H5B 0.853(10) .
O6 H6B 0.845(10) .
O6 H6A 0.844(10) .
N1 C12 1.314(3) .
N1 C13 1.371(3) .
N2 C12 1.348(3) .
N2 C14 1.365(3) .
N2 C15 1.467(3) .
C1 C2 1.518(3) .
C2 C7 1.393(3) .
C2 C3 1.401(3) .
C7 C6 1.398(3) .
C7 H7 0.9300 .
C6 C5 1.386(3) .
C6 C8 1.493(3) .
C5 C4 1.385(3) .
C5 H5 0.9300 .
C4 C3 1.399(3) .
C4 H6 0.9300 .
C3 C9 1.492(3) .
C9 C11 1.388(3) .
C9 C10 1.396(3) .
C10 C11 1.393(3) 7
C10 H10 0.9300 .
C11 C10 1.393(3) 7
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.346(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.518(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.380(4) .
C16 C17 1.394(4) .
C17 C18 1.389(4) 5_656
C17 H17 0.9300 .
C18 C17 1.389(4) 5_656
C18 H18 0.9300 .
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
N1 Ni1 O1 C1 -57.1(2) 2_655 . . .
N1 Ni1 O1 C1 -146.9(2) . . . .
O5 Ni1 O1 C1 120.1(2) . . . .
O5 Ni1 O1 C1 35.2(2) 2_655 . . .
O1 Ni1 O1 C1 77.7(2) 2_655 . . .
N1 Ni1 N1 C12 107.2(2) 2_655 . . .
O5 Ni1 N1 C12 -65.7(2) . . . .
O5 Ni1 N1 C12 -138.8(5) 2_655 . . .
O1 Ni1 N1 C12 -154.4(2) . . . .
O1 Ni1 N1 C12 19.8(2) 2_655 . . .
N1 Ni1 N1 C13 -72.2(2) 2_655 . . .
O5 Ni1 N1 C13 114.9(2) . . . .
O5 Ni1 N1 C13 41.8(6) 2_655 . . .
O1 Ni1 N1 C13 26.2(2) . . . .
O1 Ni1 N1 C13 -159.6(2) 2_655 . . .
Ni1 O1 C1 O2 17.0(4) . . . .
Ni1 O1 C1 C2 -162.22(14) . . . .
O2 C1 C2 C7 -67.5(3) . . . .
O1 C1 C2 C7 111.8(2) . . . .
O2 C1 C2 C3 114.1(3) . . . .
O1 C1 C2 C3 -66.6(3) . . . .
C3 C2 C7 C6 1.3(3) . . . .
C1 C2 C7 C6 -177.1(2) . . . .
C2 C7 C6 C5 -1.7(4) . . . .
C2 C7 C6 C8 178.1(2) . . . .
C7 C6 C5 C4 0.7(4) . . . .
C8 C6 C5 C4 -179.2(2) . . . .
C6 C5 C4 C3 0.8(4) . . . .
C5 C4 C3 C2 -1.1(4) . . . .
C5 C4 C3 C9 -179.6(2) . . . .
C7 C2 C3 C4 0.1(3) . . . .
C1 C2 C3 C4 178.4(2) . . . .
C7 C2 C3 C9 178.5(2) . . . .
C1 C2 C3 C9 -3.2(3) . . . .
C5 C6 C8 O4 -6.1(4) . . . .
C7 C6 C8 O4 174.0(3) . . . .
C5 C6 C8 O3 174.1(2) . . . .
C7 C6 C8 O3 -5.7(4) . . . .
C4 C3 C9 C11 126.8(3) . . . .
C2 C3 C9 C11 -51.6(3) . . . .
C4 C3 C9 C10 -50.3(3) . . . .
C2 C3 C9 C10 131.3(2) . . . .
C11 C9 C10 C11 -0.1(4) . . . 7
C3 C9 C10 C11 177.1(2) . . . 7
C10 C9 C11 C10 0.1(4) . . . 7
C3 C9 C11 C10 -177.0(2) . . . 7
C13 N1 C12 N2 -0.1(3) . . . .
Ni1 N1 C12 N2 -179.60(16) . . . .
C14 N2 C12 N1 0.5(3) . . . .
C15 N2 C12 N1 175.6(2) . . . .
C12 N1 C13 C14 -0.3(3) . . . .
Ni1 N1 C13 C14 179.2(2) . . . .
N1 C13 C14 N2 0.6(4) . . . .
C12 N2 C14 C13 -0.7(3) . . . .
C15 N2 C14 C13 -175.9(3) . . . .
C12 N2 C15 C16 -105.0(3) . . . .
C14 N2 C15 C16 69.2(4) . . . .
N2 C15 C16 C18 89.1(3) . . . .
N2 C15 C16 C17 -87.5(3) . . . .
C18 C16 C17 C18 0.3(5) . . . 5_656
C15 C16 C17 C18 176.9(2) . . . 5_656
C17 C16 C18 C17 -0.3(5) . . . 5_656
C15 C16 C18 C17 -177.0(2) . . . 5_656
