#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217026.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_7217026
loop_
_publ_author_name
'Su, Feng'
'Lu, Liping'
'Feng, Sisi'
'Zhu, Miaoli'
_publ_section_title
;
 Self-assembly and magnetic properties of Ni(ii)/Co(ii) coordination
 polymers based on 1,4-bis(imidazol-1-yl)benzene and varying
 biphenyltetracarboxylates
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              7990
_journal_paper_doi               10.1039/C4CE01020E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H15 N4 Ni O5'
_chemical_formula_sum            'C20 H15 N4 Ni O5'
_chemical_formula_weight         450.07
_chemical_name_common            2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                105.254(2)
_cell_angle_beta                 98.139(2)
_cell_angle_gamma                107.777(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1587(9)
_cell_length_b                   9.3411(12)
_cell_length_c                   12.7338(12)
_cell_measurement_reflns_used    646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.473
_cell_volume                     865.17(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5257
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0592
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2012
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01020e2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217025--7217029.cif.
;
_cod_original_cell_volume        865.16(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217026
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
Ni1 Ni 0.28768(10) 0.45233(9) 0.46343(6) 0.0206(2) Uani 1 1 d .
O1 O 0.5134(5) 0.5755(4) 0.4230(3) 0.0213(9) Uani 1 1 d .
O2 O 0.6801(6) 0.7754(5) 0.3766(4) 0.0418(12) Uani 1 1 d .
O3 O 0.1311(5) 0.5293(5) 0.3694(3) 0.0289(10) Uani 1 1 d .
O4 O -0.0042(6) 0.6036(5) 0.2430(4) 0.0362(11) Uani 1 1 d .
O5 O 0.0774(5) 0.3293(5) 0.5170(3) 0.0291(10) Uani 1 1 d .
H5A H 0.0152 0.3732 0.5471 0.044 Uiso 1 1 d R
H5B H 0.1156 0.2894 0.5604 0.044 Uiso 1 1 d R
N1 N 0.3193(6) 0.6596(5) 0.5903(4) 0.0220(11) Uani 1 1 d .
N2 N 0.3045(6) -0.1774(6) -0.2525(4) 0.0265(11) Uani 1 1 d .
N3 N 0.2396(6) 0.2352(6) 0.3413(4) 0.0248(11) Uani 1 1 d .
N4 N 0.2255(6) 0.0558(6) 0.1848(4) 0.0261(11) Uani 1 1 d .
C1 C 0.5475(8) 0.6584(7) 0.3577(4) 0.0227(13) Uani 1 1 d .
C2 C 0.4291(8) 0.5915(7) 0.2397(5) 0.0299(15) Uani 1 1 d .
C3 C 0.5261(9) 0.5758(8) 0.1562(5) 0.0307(14) Uani 1 1 d .
H3 H 0.6492 0.6129 0.1788 0.037 Uiso 1 1 calc R
C4 C 0.4463(8) 0.5076(7) 0.0425(5) 0.0304(15) Uani 1 1 d .
C5 C 0.2601(8) 0.4568(7) 0.0088(5) 0.0307(15) Uani 1 1 d .
H5 H 0.2020 0.4096 -0.0668 0.037 Uiso 1 1 calc R
C6 C 0.1638(9) 0.4782(8) 0.0907(5) 0.0342(16) Uani 1 1 d .
H6 H 0.0414 0.4487 0.0677 0.041 Uiso 1 1 calc R
C7 C 0.2437(8) 0.5418(7) 0.2048(5) 0.0286(14) Uani 1 1 d .
C8 C 0.1153(8) 0.5593(7) 0.2788(5) 0.0267(14) Uani 1 1 d .
C9 C 0.2742(8) 0.2112(7) 0.2420(5) 0.0281(14) Uani 1 1 d .
H9 H 0.3264 0.2923 0.2143 0.034 Uiso 1 1 calc R
C10 C 0.1651(8) 0.0847(7) 0.3480(5) 0.0307(15) Uani 1 1 d .
H10 H 0.1272 0.0634 0.4097 0.037 Uiso 1 1 calc R
C11 C 0.1548(8) -0.0285(8) 0.2517(5) 0.0314(15) Uani 1 1 d .
H11 H 0.1099 -0.1383 0.2349 0.038 Uiso 1 1 calc R
C12 C 0.2420(8) -0.0074(7) 0.0725(5) 0.0278(14) Uani 1 1 d .
C13 C 0.2133(8) 0.0670(7) -0.0051(5) 0.0283(14) Uani 1 1 d .
H13 H 0.1808 0.1557 0.0152 0.034 Uiso 1 1 calc R
C14 C 0.2326(8) 0.0112(7) -0.1120(5) 0.0304(15) Uani 1 1 d .
H14 H 0.2144 0.0626 -0.1636 0.036 Uiso 1 1 calc R
C15 C 0.2792(8) -0.1216(7) -0.1426(5) 0.0253(14) Uani 1 1 d .
C16 C 0.3057(8) -0.1980(7) -0.0662(5) 0.0285(14) Uani 1 1 d .
H16 H 0.3368 -0.2875 -0.0869 0.034 Uiso 1 1 calc R
C17 C 0.2857(8) -0.1409(7) 0.0418(5) 0.0295(14) Uani 1 1 d .
H17 H 0.3019 -0.1929 0.0932 0.035 Uiso 1 1 calc R
C18 C 0.2827(8) 0.6723(7) 0.6892(5) 0.0249(13) Uani 1 1 d .
H18 H 0.2460 0.5869 0.7158 0.030 Uiso 1 1 calc R
C19 C 0.3657(9) 0.8122(7) 0.5850(5) 0.0340(16) Uani 1 1 d .
H19 H 0.3991 0.8413 0.5246 0.041 Uiso 1 1 calc R
C20 C 0.3558(9) -0.0874(7) -0.3212(5) 0.0331(15) Uani 1 1 d .
H20 H 0.3788 0.0209 -0.3054 0.040 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
O3 Ni1 O1 92.54(15) . .
O3 Ni1 O5 92.47(16) . .
O1 Ni1 O5 174.59(15) . .
O3 Ni1 N1 83.72(17) . .
O1 Ni1 N1 89.16(16) . .
O5 Ni1 N1 89.37(16) . .
O3 Ni1 N3 96.62(18) . .
O1 Ni1 N3 95.38(17) . .
O5 Ni1 N3 86.06(17) . .
N1 Ni1 N3 175.42(18) . .
O3 Ni1 O1 167.71(16) . 2_666
O1 Ni1 O1 79.70(15) . 2_666
O5 Ni1 O1 95.02(15) . 2_666
N1 Ni1 O1 86.62(16) . 2_666
N3 Ni1 O1 93.61(16) . 2_666
C1 O1 Ni1 135.6(4) . .
C1 O1 Ni1 124.0(4) . 2_666
Ni1 O1 Ni1 100.30(15) . 2_666
C8 O3 Ni1 139.9(4) . .
Ni1 O5 H5A 121.4 . .
Ni1 O5 H5B 108.0 . .
H5A O5 H5B 106.9 . .
C18 N1 C19 104.4(5) . .
C18 N1 Ni1 127.8(4) . .
C19 N1 Ni1 127.6(4) . .
C18 N2 C20 106.1(5) 1_544 .
C18 N2 C15 127.2(5) 1_544 .
C20 N2 C15 126.8(5) . .
C9 N3 C10 104.7(5) . .
C9 N3 Ni1 127.9(4) . .
C10 N3 Ni1 127.4(4) . .
C9 N4 C11 107.8(5) . .
C9 N4 C12 124.9(5) . .
C11 N4 C12 127.3(5) . .
O2 C1 O1 125.4(5) . .
O2 C1 C2 116.4(5) . .
O1 C1 C2 117.4(5) . .
C7 C2 C3 118.1(6) . .
C7 C2 C1 129.4(5) . .
C3 C2 C1 112.5(5) . .
C4 C3 C2 123.1(6) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 118.0(6) . .
C3 C4 C4 121.3(7) . 2_665
C5 C4 C4 120.6(7) . 2_665
C6 C5 C4 119.1(6) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C7 C6 C5 122.6(6) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C6 C7 C2 118.8(6) . .
C6 C7 C8 114.0(6) . .
C2 C7 C8 127.0(5) . .
O4 C8 O3 123.3(5) . .
O4 C8 C7 115.7(5) . .
O3 C8 C7 121.0(5) . .
N3 C9 N4 112.1(5) . .
N3 C9 H9 123.9 . .
N4 C9 H9 123.9 . .
C11 C10 N3 110.7(5) . .
C11 C10 H10 124.7 . .
N3 C10 H10 124.7 . .
C10 C11 N4 104.7(5) . .
C10 C11 H11 127.6 . .
N4 C11 H11 127.6 . .
C17 C12 C13 119.8(5) . .
C17 C12 N4 120.7(5) . .
C13 C12 N4 119.6(5) . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.7(6) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.1(5) . .
C16 C15 N2 119.9(5) . .
C14 C15 N2 120.0(5) . .
C15 C16 C17 119.8(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C12 C17 C16 119.9(6) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N1 C18 N2 112.6(5) . 1_566
N1 C18 H18 123.7 . .
N2 C18 H18 123.7 1_566 .
C20 C19 N1 110.8(5) 1_566 .
C20 C19 H19 124.6 1_566 .
N1 C19 H19 124.6 . .
C19 C20 N2 106.2(5) 1_544 .
C19 C20 H20 126.9 1_544 .
N2 C20 H20 126.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.040(4) .
Ni1 O1 2.066(4) .
Ni1 O5w 2.066(4) .
Ni1 N1 2.087(4) .
Ni1 N3 2.090(4) .
Ni1 O1 2.141(4) 2_666
O1 C1 1.281(6) .
O1 Ni1 2.141(4) 2_666
O2 C1 1.221(7) .
O3 C8 1.256(7) .
O4 C8 1.245(7) .
O5 H5A 0.8200 .
O5 H5B 0.8200 .
N1 C18 1.319(7) .
N1 C19 1.382(7) .
N2 C18 1.347(7) 1_544
N2 C20 1.388(7) .
N2 C15 1.427(7) .
N3 C9 1.312(7) .
N3 C10 1.382(7) .
N4 C9 1.344(7) .
N4 C11 1.375(7) .
N4 C12 1.439(7) .
C1 C2 1.519(8) .
C2 C7 1.405(9) .
C2 C3 1.416(8) .
C3 C4 1.387(8) .
C3 H3 0.9300 .
C4 C5 1.409(9) .
C4 C4 1.490(11) 2_665
C5 C6 1.401(8) .
C5 H5 0.9300 .
C6 C7 1.390(8) .
C6 H6 0.9300 .
C7 C8 1.521(8) .
C9 H9 0.9300 .
C10 C11 1.365(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.375(8) .
C12 C13 1.382(8) .
C13 C14 1.373(8) .
C13 H13 0.9300 .
C14 C15 1.383(8) .
C14 H14 0.9300 .
C15 C16 1.379(8) .
C16 C17 1.391(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N2 1.347(7) 1_566
C18 H18 0.9300 .
C19 C20 1.340(8) 1_566
C19 H19 0.9300 .
C20 C19 1.340(8) 1_544
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
O5 H5A O3 0.82 1.97 2.792(5) 174.8 2_566
O5 H5B O2 0.82 2.07 2.797(6) 147.9 2_666
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_4
O3 Ni1 O1 C1 -5.2(5) . .
O5 Ni1 O1 C1 -163.1(15) . .
N1 Ni1 O1 C1 -88.9(5) . .
N3 Ni1 O1 C1 91.6(5) . .
O1 Ni1 O1 C1 -175.6(6) 2_666 .
O3 Ni1 O1 Ni1 170.40(16) . 2_666
O5 Ni1 O1 Ni1 12.5(17) . 2_666
N1 Ni1 O1 Ni1 86.72(17) . 2_666
N3 Ni1 O1 Ni1 -92.71(18) . 2_666
O1 Ni1 O1 Ni1 0.0 2_666 2_666
O1 Ni1 O3 C8 36.9(7) . .
O5 Ni1 O3 C8 -145.1(6) . .
N1 Ni1 O3 C8 125.8(7) . .
N3 Ni1 O3 C8 -58.8(7) . .
O1 Ni1 O3 C8 87.3(9) 2_666 .
O3 Ni1 N1 C18 122.4(5) . .
O1 Ni1 N1 C18 -144.9(5) . .
O5 Ni1 N1 C18 29.8(5) . .
N3 Ni1 N1 C18 28(3) . .
O1 Ni1 N1 C18 -65.2(5) 2_666 .
O3 Ni1 N1 C19 -50.2(5) . .
O1 Ni1 N1 C19 42.4(5) . .
O5 Ni1 N1 C19 -142.8(5) . .
N3 Ni1 N1 C19 -145(2) . .
O1 Ni1 N1 C19 122.2(5) 2_666 .
O3 Ni1 N3 C9 60.9(5) . .
O1 Ni1 N3 C9 -32.3(5) . .
O5 Ni1 N3 C9 152.9(5) . .
N1 Ni1 N3 C9 155(2) . .
O1 Ni1 N3 C9 -112.3(5) 2_666 .
O3 Ni1 N3 C10 -119.7(5) . .
O1 Ni1 N3 C10 147.1(5) . .
O5 Ni1 N3 C10 -27.6(5) . .
N1 Ni1 N3 C10 -26(3) . .
O1 Ni1 N3 C10 67.2(5) 2_666 .
Ni1 O1 C1 O2 145.1(5) . .
Ni1 O1 C1 O2 -29.7(8) 2_666 .
Ni1 O1 C1 C2 -45.3(7) . .
Ni1 O1 C1 C2 139.9(4) 2_666 .
O2 C1 C2 C7 -134.5(7) . .
O1 C1 C2 C7 54.9(8) . .
O2 C1 C2 C3 47.3(7) . .
O1 C1 C2 C3 -123.2(6) . .
C7 C2 C3 C4 -2.8(9) . .
C1 C2 C3 C4 175.5(6) . .
C2 C3 C4 C5 2.2(9) . .
C2 C3 C4 C4 -179.5(7) . 2_665
C3 C4 C5 C6 0.6(9) . .
C4 C4 C5 C6 -177.7(7) 2_665 .
C4 C5 C6 C7 -2.8(10) . .
C5 C6 C7 C2 2.2(9) . .
C5 C6 C7 C8 178.3(6) . .
C3 C2 C7 C6 0.6(9) . .
C1 C2 C7 C6 -177.4(6) . .
C3 C2 C7 C8 -174.9(5) . .
C1 C2 C7 C8 7.0(10) . .
Ni1 O3 C8 O4 178.4(4) . .
Ni1 O3 C8 C7 -1.2(10) . .
C6 C7 C8 O4 -39.0(8) . .
C2 C7 C8 O4 136.7(6) . .
C6 C7 C8 O3 140.5(6) . .
C2 C7 C8 O3 -43.7(9) . .
C10 N3 C9 N4 0.5(7) . .
Ni1 N3 C9 N4 -179.9(4) . .
C11 N4 C9 N3 -0.4(7) . .
C12 N4 C9 N3 178.1(5) . .
C9 N3 C10 C11 -0.4(7) . .
Ni1 N3 C10 C11 -180.0(4) . .
N3 C10 C11 N4 0.2(7) . .
C9 N4 C11 C10 0.1(7) . .
C12 N4 C11 C10 -178.4(6) . .
C9 N4 C12 C17 143.5(6) . .
C11 N4 C12 C17 -38.2(9) . .
C9 N4 C12 C13 -36.5(9) . .
C11 N4 C12 C13 141.7(6) . .
C17 C12 C13 C14 -1.7(10) . .
N4 C12 C13 C14 178.4(5) . .
C12 C13 C14 C15 0.7(10) . .
C13 C14 C15 C16 0.2(9) . .
C13 C14 C15 N2 -178.1(6) . .
C18 N2 C15 C16 29.2(9) 1_544 .
C20 N2 C15 C16 -151.3(6) . .
C18 N2 C15 C14 -152.5(6) 1_544 .
C20 N2 C15 C14 27.1(9) . .
C14 C15 C16 C17 -0.1(9) . .
N2 C15 C16 C17 178.2(5) . .
C13 C12 C17 C16 1.7(9) . .
N4 C12 C17 C16 -178.3(5) . .
C15 C16 C17 C12 -0.9(9) . .
C19 N1 C18 N2 -0.7(7) . 1_566
Ni1 N1 C18 N2 -174.7(4) . 1_566
C18 N1 C19 C20 -0.2(7) . 1_566
Ni1 N1 C19 C20 173.7(4) . 1_566
C18 N2 C20 C19 -1.4(7) 1_544 1_544
C15 N2 C20 C19 179.0(6) . 1_544
