#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217025.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_7217025
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 Co N4 O5'
_chemical_formula_sum            'C20 H15 Co N4 O5'
_chemical_formula_weight         450.29
_chemical_name_common            1
_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                105.220(8)
_cell_angle_beta                 98.276(8)
_cell_angle_gamma                107.826(6)
_cell_formula_units_Z            2
_cell_length_a                   8.157(3)
_cell_length_b                   9.405(4)
_cell_length_c                   12.802(8)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.41
_cell_volume                     874.9(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_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       -15
_diffrn_reflns_number            9176
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.2695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2568
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01020e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7217025--7217029.cif.'
_cod_database_code               7217025
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
Co1 Co 0.28460(4) 0.45024(4) 0.46325(3) 0.01804(12) Uani 1 1 d .
O1 O 0.4872(2) 0.42483(19) 0.57918(13) 0.0201(4) Uani 1 1 d .
O2 O 0.3252(3) 0.2206(2) 0.62205(15) 0.0346(5) Uani 1 1 d .
O3 O 0.8639(2) 0.4644(2) 0.63080(14) 0.0278(4) Uani 1 1 d .
O4 O 1.0048(2) 0.3964(2) 0.75903(15) 0.0291(4) Uani 1 1 d .
O5 O 0.0750(3) 0.3253(2) 0.52007(17) 0.0287(5) Uani 1 1 d .
H5A H 0.0269 0.3848 0.5490 0.043 Uiso 1 1 calc R
H5B H 0.112(5) 0.282(4) 0.559(3) 0.051(11) Uiso 1 1 d .
N1 N 0.3161(3) 0.6613(2) 0.59318(16) 0.0219(5) Uani 1 1 d .
N2 N 0.3037(3) 0.8227(2) 0.74934(17) 0.0224(5) Uani 1 1 d .
N3 N 0.2237(3) 1.0527(2) 1.18347(17) 0.0231(5) Uani 1 1 d .
N4 N 0.2348(3) 1.2297(2) 1.33945(17) 0.0245(5) Uani 1 1 d .
C1 C 0.3654(4) 0.8128(3) 0.5878(2) 0.0291(6) Uani 1 1 d .
H1 H 0.3993 0.8415 0.5277 0.035 Uiso 1 1 calc R
C2 C 0.3573(4) 0.9129(3) 0.6820(2) 0.0304(7) Uani 1 1 d .
H2 H 0.3827 1.0209 0.6986 0.036 Uiso 1 1 calc R
C3 C 0.2797(3) 0.6720(3) 0.6911(2) 0.0211(6) Uani 1 1 d .
H3 H 0.2423 0.5869 0.7171 0.025 Uiso 1 1 calc R
C4 C 0.2788(3) 0.8777(3) 0.8586(2) 0.0220(6) Uani 1 1 d .
C5 C 0.2318(4) 1.0097(3) 0.8885(2) 0.0283(6) Uani 1 1 d .
H5 H 0.2133 1.0605 0.8372 0.034 Uiso 1 1 calc R
C6 C 0.2128(4) 1.0650(3) 0.9955(2) 0.0279(6) Uani 1 1 d .
H6 H 0.1813 1.1536 1.0160 0.034 Uiso 1 1 calc R
C7 C 0.2399(3) 0.9905(3) 1.0721(2) 0.0228(6) Uani 1 1 d .
C8 C 0.2855(4) 0.8579(3) 1.0420(2) 0.0276(6) Uani 1 1 d .
H8 H 0.3029 0.8067 1.0933 0.033 Uiso 1 1 calc R
C9 C 0.3051(4) 0.8020(3) 0.9350(2) 0.0285(6) Uani 1 1 d .
H9 H 0.3362 0.7132 0.9144 0.034 Uiso 1 1 calc R
C10 C 0.1543(4) 0.9699(3) 1.2512(2) 0.0292(6) Uani 1 1 d .
H10 H 0.1112 0.8609 1.2350 0.035 Uiso 1 1 calc R
C11 C 0.1620(4) 1.0798(3) 1.3459(2) 0.0302(7) Uani 1 1 d .
H11 H 0.1236 1.0578 1.4068 0.036 Uiso 1 1 calc R
C12 C 0.2699(3) 1.2075(3) 1.2409(2) 0.0242(6) Uani 1 1 d .
H12 H 0.3208 1.2888 1.2138 0.029 Uiso 1 1 calc R
C13 C 0.4549(3) 0.3419(3) 0.6442(2) 0.0185(5) Uani 1 1 d .
C14 C 0.5714(3) 0.4094(3) 0.76271(19) 0.0178(5) Uani 1 1 d .
C15 C 0.7569(3) 0.4577(3) 0.7968(2) 0.0184(5) Uani 1 1 d .
C16 C 0.8833(3) 0.4373(3) 0.7230(2) 0.0195(5) Uani 1 1 d .
C17 C 0.8351(3) 0.5239(3) 0.9108(2) 0.0220(6) Uani 1 1 d .
H17 H 0.9579 0.5565 0.9347 0.026 Uiso 1 1 calc R
C18 C 0.7389(3) 0.5431(3) 0.9899(2) 0.0212(6) Uani 1 1 d .
H18 H 0.7974 0.5904 1.0651 0.025 Uiso 1 1 calc R
C19 C 0.5534(3) 0.4920(3) 0.9579(2) 0.0195(5) Uani 1 1 d .
C20 C 0.4750(3) 0.4247(3) 0.8439(2) 0.0212(6) Uani 1 1 d .
H20 H 0.3518 0.3880 0.8207 0.025 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'
Co Co 0.3494 0.9721 '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 Co1 O5 96.09(9) 2_666 .
O3 Co1 O1 89.54(7) 2_666 2_666
O5 Co1 O1 173.96(8) . 2_666
O3 Co1 N4 97.88(8) 2_666 1_544
O5 Co1 N4 86.07(8) . 1_544
O1 Co1 N4 95.34(8) 2_666 1_544
O3 Co1 N1 82.67(8) 2_666 .
O5 Co1 N1 88.91(8) . .
O1 Co1 N1 89.65(8) 2_666 .
N4 Co1 N1 174.98(8) 1_544 .
O3 Co1 O1 164.92(7) 2_666 .
O5 Co1 O1 93.77(8) . .
O1 Co1 O1 80.29(7) 2_666 .
N4 Co1 O1 94.16(8) 1_544 .
N1 Co1 O1 86.13(8) . .
C13 O1 Co1 135.64(16) . 2_666
C13 O1 Co1 124.42(15) . .
Co1 O1 Co1 99.71(7) 2_666 .
C16 O3 Co1 141.47(16) . 2_666
Co1 O5 H5A 109.5 . .
Co1 O5 H5B 109(3) . .
H5A O5 H5B 115.7 . .
C3 N1 C1 105.6(2) . .
C3 N1 Co1 127.31(17) . .
C1 N1 Co1 126.93(17) . .
C3 N2 C2 106.6(2) . .
C3 N2 C4 126.7(2) . .
C2 N2 C4 126.7(2) . .
C12 N3 C10 106.7(2) . .
C12 N3 C7 125.4(2) . .
C10 N3 C7 127.9(2) . .
C12 N4 C11 104.9(2) . .
C12 N4 Co1 127.20(18) . 1_566
C11 N4 Co1 127.88(17) . 1_566
C2 C1 N1 110.1(2) . .
C2 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
C1 C2 N2 106.2(2) . .
C1 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
N1 C3 N2 111.5(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
C9 C4 C5 120.2(2) . .
C9 C4 N2 120.2(2) . .
C5 C4 N2 119.6(2) . .
C6 C5 C4 119.3(2) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C7 C6 C5 120.8(2) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.0(2) . .
C6 C7 N3 119.6(2) . .
C8 C7 N3 120.4(2) . .
C9 C8 C7 119.6(2) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C4 C9 C8 120.2(2) . .
C4 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 N3 105.8(2) . .
C11 C10 H10 127.1 . .
N3 C10 H10 127.1 . .
C10 C11 N4 110.4(2) . .
C10 C11 H11 124.8 . .
N4 C11 H11 124.8 . .
N4 C12 N3 112.2(2) . .
N4 C12 H12 123.9 . .
N3 C12 H12 123.9 . .
O2 C13 O1 124.6(2) . .
O2 C13 C14 117.1(2) . .
O1 C13 C14 117.8(2) . .
C20 C14 C15 118.9(2) . .
C20 C14 C13 113.0(2) . .
C15 C14 C13 128.1(2) . .
C17 C15 C14 117.5(2) . .
C17 C15 C16 115.3(2) . .
C14 C15 C16 127.0(2) . .
O4 C16 O3 123.4(2) . .
O4 C16 C15 116.3(2) . .
O3 C16 C15 120.3(2) . .
C18 C17 C15 123.0(2) . .
C18 C17 H17 118.5 . .
C15 C17 H17 118.5 . .
C17 C18 C19 120.4(2) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 116.7(2) . .
C20 C19 C19 122.0(3) . 2_667
C18 C19 C19 121.4(3) . 2_667
C19 C20 C14 123.5(2) . .
C19 C20 H20 118.3 . .
C14 C20 H20 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0605(18) 2_666
Co1 O5 2.100(2) .
Co1 O1 2.1042(18) 2_666
Co1 N4 2.133(2) 1_544
Co1 N1 2.146(2) .
Co1 O1 2.1711(18) .
O1 C13 1.285(3) .
O1 Co1 2.1042(17) 2_666
O2 C13 1.227(3) .
O3 C16 1.269(3) .
O3 Co1 2.0605(19) 2_666
O4 C16 1.241(3) .
O5 H5A 0.8200 .
O5 H5B 0.80(3) .
N1 C3 1.315(3) .
N1 C1 1.381(3) .
N2 C3 1.355(3) .
N2 C2 1.386(3) .
N2 C4 1.426(3) .
N3 C12 1.350(3) .
N3 C10 1.380(3) .
N3 C7 1.434(3) .
N4 C12 1.311(3) .
N4 C11 1.382(3) .
N4 Co1 2.133(2) 1_566
C1 C2 1.346(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.381(4) .
C4 C5 1.385(3) .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 C7 1.377(4) .
C6 H6 0.9300 .
C7 C8 1.384(3) .
C8 C9 1.384(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.350(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.522(3) .
C14 C20 1.395(3) .
C14 C15 1.404(3) .
C15 C17 1.392(3) .
C15 C16 1.516(3) .
C17 C18 1.376(3) .
C17 H17 0.9300 .
C18 C19 1.400(4) .
C18 H18 0.9300 .
C19 C20 1.393(3) .
C19 C19 1.486(5) 2_667
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 H5B O2 0.80(3) 2.12(3) 2.824(3) 148(3) .
O5 H5A O3 0.82 2.01 2.792(3) 160.5 1_455
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 Co1 O1 C13 136.5(2) 2_666 .
O5 Co1 O1 C13 5.78(18) . .
O1 Co1 O1 C13 -175.3(2) 2_666 .
N4 Co1 O1 C13 -80.55(18) 1_544 .
N1 Co1 O1 C13 94.43(18) . .
O3 Co1 O1 Co1 -48.2(3) 2_666 2_666
O5 Co1 O1 Co1 -178.96(7) . 2_666
O1 Co1 O1 Co1 0.0 2_666 2_666
N4 Co1 O1 Co1 94.72(8) 1_544 2_666
N1 Co1 O1 Co1 -90.31(8) . 2_666
O3 Co1 N1 C3 125.2(2) 2_666 .
O5 Co1 N1 C3 28.9(2) . .
O1 Co1 N1 C3 -145.2(2) 2_666 .
N4 Co1 N1 C3 28.6(11) 1_544 .
O1 Co1 N1 C3 -64.9(2) . .
O3 Co1 N1 C1 -49.2(2) 2_666 .
O5 Co1 N1 C1 -145.4(2) . .
O1 Co1 N1 C1 40.4(2) 2_666 .
N4 Co1 N1 C1 -145.8(9) 1_544 .
O1 Co1 N1 C1 120.7(2) . .
C3 N1 C1 C2 -0.3(3) . .
Co1 N1 C1 C2 175.03(18) . .
N1 C1 C2 N2 0.7(3) . .
C3 N2 C2 C1 -0.9(3) . .
C4 N2 C2 C1 179.0(2) . .
C1 N1 C3 N2 -0.2(3) . .
Co1 N1 C3 N2 -175.57(16) . .
C2 N2 C3 N1 0.7(3) . .
C4 N2 C3 N1 -179.2(2) . .
C3 N2 C4 C9 29.6(4) . .
C2 N2 C4 C9 -150.2(3) . .
C3 N2 C4 C5 -151.8(3) . .
C2 N2 C4 C5 28.3(4) . .
C9 C4 C5 C6 0.4(4) . .
N2 C4 C5 C6 -178.2(2) . .
C4 C5 C6 C7 0.0(4) . .
C5 C6 C7 C8 -0.5(4) . .
C5 C6 C7 N3 178.4(2) . .
C12 N3 C7 C6 -34.9(4) . .
C10 N3 C7 C6 142.8(3) . .
C12 N3 C7 C8 143.9(3) . .
C10 N3 C7 C8 -38.3(4) . .
C6 C7 C8 C9 0.6(4) . .
N3 C7 C8 C9 -178.3(2) . .
C5 C4 C9 C8 -0.2(4) . .
N2 C4 C9 C8 178.3(2) . .
C7 C8 C9 C4 -0.2(4) . .
C12 N3 C10 C11 0.3(3) . .
C7 N3 C10 C11 -177.8(3) . .
N3 C10 C11 N4 -0.2(3) . .
C12 N4 C11 C10 0.0(3) . .
Co1 N4 C11 C10 -178.97(19) 1_566 .
C11 N4 C12 N3 0.2(3) . .
Co1 N4 C12 N3 179.19(17) 1_566 .
C10 N3 C12 N4 -0.3(3) . .
C7 N3 C12 N4 177.8(2) . .
Co1 O1 C13 O2 -141.2(2) 2_666 .
Co1 O1 C13 O2 32.1(3) . .
Co1 O1 C13 C14 47.3(3) 2_666 .
Co1 O1 C13 C14 -139.43(17) . .
O2 C13 C14 C20 -50.2(3) . .
O1 C13 C14 C20 122.0(2) . .
O2 C13 C14 C15 130.9(3) . .
O1 C13 C14 C15 -57.0(3) . .
C20 C14 C15 C17 -2.3(3) . .
C13 C14 C15 C17 176.7(2) . .
C20 C14 C15 C16 174.0(2) . .
C13 C14 C15 C16 -7.1(4) . .
Co1 O3 C16 O4 -172.66(18) 2_666 .
Co1 O3 C16 C15 6.1(4) 2_666 .
C17 C15 C16 O4 38.1(3) . .
C14 C15 C16 O4 -138.2(3) . .
C17 C15 C16 O3 -140.7(2) . .
C14 C15 C16 O3 43.0(4) . .
C14 C15 C17 C18 0.1(4) . .
C16 C15 C17 C18 -176.5(2) . .
C15 C17 C18 C19 1.6(4) . .
C17 C18 C19 C20 -1.0(4) . .
C17 C18 C19 C19 178.5(3) . 2_667
C18 C19 C20 C14 -1.2(4) . .
C19 C19 C20 C14 179.3(3) 2_667 .
C15 C14 C20 C19 2.9(4) . .
C13 C14 C20 C19 -176.2(2) . .
