#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/71/1517131.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_1517131
loop_
_publ_author_name
'Guang-Feng Hou'
'Bo Wen'
'Ying-Hui Yu'
'Jin-Sheng Gao'
'Xiao-Dan Wang'
'Peng-Fei Yan'
_publ_section_title
;
 Two novel 2-fold interpenetration frameworks constructed by
 4,4'-bis(1H-imidazol-1-yl-methyl)biphenyl cobalt(II) coordination polymer
 and the effect of dicarboxylic acid
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              128
_journal_page_last               132
_journal_volume                  402
_journal_year                    2013
_chemical_formula_moiety         'C60 H54 Co N12, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C60 H58 Co N14 O8'
_chemical_formula_weight         1162.13
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 112.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.600(3)
_cell_length_b                   9.6539(19)
_cell_length_c                   20.651(8)
_cell_measurement_reflns_used    18192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.00
_cell_volume                     2878.5(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26420
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0443
_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          0.1360
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4726
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-128-132-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1517131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Co1 Co 0.5000 -1.0000 0.0000 0.03361(13) Uani 1 2 d S
N1 N 0.47562(11) -0.94945(19) -0.11042(9) 0.0422(4) Uani 1 1 d .
N2 N 0.37996(12) -0.9444(2) -0.22137(9) 0.0474(4) Uani 1 1 d .
N3 N 0.35759(10) -0.95312(17) -0.02289(9) 0.0377(4) Uani 1 1 d .
N4 N 0.22023(11) -0.9529(2) -0.01653(10) 0.0462(4) Uani 1 1 d .
N5 N 0.53684(11) -0.78893(17) 0.03279(8) 0.0400(4) Uani 1 1 d .
N6 N 0.61070(12) -0.58963(18) 0.06076(10) 0.0462(4) Uani 1 1 d .
C1 C 0.47888(15) -0.8213(2) -0.13840(12) 0.0512(5) Uani 1 1 d .
H1 H 0.5165 -0.7485 -0.1143 0.061 Uiso 1 1 calc R
C2 C 0.41967(16) -0.8163(3) -0.20593(12) 0.0562(6) Uani 1 1 d .
H2 H 0.4082 -0.7407 -0.2359 0.067 Uiso 1 1 calc R
C3 C 0.41567(15) -1.0202(2) -0.16276(11) 0.0469(5) Uani 1 1 d .
H3 H 0.4000 -1.1121 -0.1594 0.056 Uiso 1 1 calc R
C4 C 0.30426(17) -0.9885(3) -0.28633(12) 0.0567(6) Uani 1 1 d .
H4A H 0.3177 -1.0801 -0.2992 0.068 Uiso 1 1 calc R
H4B H 0.3005 -0.9253 -0.3238 0.068 Uiso 1 1 calc R
C5 C 0.21256(17) -0.9911(2) -0.27783(12) 0.0518(5) Uani 1 1 d .
C6 C 0.16101(17) -0.8717(3) -0.28523(14) 0.0621(6) Uani 1 1 d .
H6 H 0.1821 -0.7894 -0.2973 0.075 Uiso 1 1 calc R
C7 C 0.07813(17) -0.8731(2) -0.27483(15) 0.0615(6) Uani 1 1 d .
H7 H 0.0446 -0.7913 -0.2805 0.074 Uiso 1 1 calc R
C8 C 0.04407(16) -0.9924(2) -0.25627(13) 0.0509(5) Uani 1 1 d .
C9 C 0.09701(19) -1.1127(3) -0.24913(18) 0.0713(8) Uani 1 1 d .
H9 H 0.0762 -1.1954 -0.2370 0.086 Uiso 1 1 calc R
C10 C 0.17899(19) -1.1117(3) -0.25955(17) 0.0695(7) Uani 1 1 d .
H10 H 0.2125 -1.1934 -0.2542 0.083 Uiso 1 1 calc R
C11 C 0.29444(14) -0.8941(2) -0.08254(11) 0.0470(5) Uani 1 1 d .
H11 H 0.3080 -0.8605 -0.1198 0.056 Uiso 1 1 calc R
C12 C 0.21077(15) -0.8925(3) -0.07884(12) 0.0584(6) Uani 1 1 d .
H12 H 0.1565 -0.8572 -0.1122 0.070 Uiso 1 1 calc R
C13 C 0.31020(14) -0.9858(2) 0.01513(12) 0.0435(5) Uani 1 1 d .
H13 H 0.3357 -1.0270 0.0590 0.052 Uiso 1 1 calc R
C14 C 0.14731(16) -0.9722(3) 0.01103(16) 0.0606(7) Uani 1 1 d .
H14A H 0.1738 -1.0086 0.0583 0.073 Uiso 1 1 calc R
H14B H 0.1020 -1.0381 -0.0178 0.073 Uiso 1 1 calc R
C15 C 0.10100(15) -0.8350(3) 0.01116(13) 0.0544(6) Uani 1 1 d .
C16 C 0.01304(15) -0.8073(3) -0.03716(14) 0.0595(6) Uani 1 1 d .
H16 H -0.0201 -0.8768 -0.0675 0.071 Uiso 1 1 calc R
C17 C -0.02633(15) -0.6773(3) -0.04097(13) 0.0594(6) Uani 1 1 d .
H17 H -0.0856 -0.6615 -0.0739 0.071 Uiso 1 1 calc R
C18 C 0.02005(14) -0.5707(3) 0.00288(11) 0.0493(5) Uani 1 1 d .
C19 C 0.10821(16) -0.6011(3) 0.05299(13) 0.0644(7) Uani 1 1 d .
H19 H 0.1410 -0.5326 0.0842 0.077 Uiso 1 1 calc R
C20 C 0.14718(16) -0.7307(3) 0.05672(14) 0.0674(7) Uani 1 1 d .
H20 H 0.2056 -0.7480 0.0905 0.081 Uiso 1 1 calc R
C21 C 0.49343(14) -0.7054(2) 0.06507(12) 0.0470(5) Uani 1 1 d .
H21 H 0.4409 -0.7297 0.0735 0.056 Uiso 1 1 calc R
C22 C 0.53807(16) -0.5838(2) 0.08260(13) 0.0547(6) Uani 1 1 d .
H22 H 0.5227 -0.5101 0.1051 0.066 Uiso 1 1 calc R
C23 C 0.60706(13) -0.7143(2) 0.03124(11) 0.0443(5) Uani 1 1 d .
H23 H 0.6489 -0.7446 0.0120 0.053 Uiso 1 1 calc R
C24 C 0.67634(17) -0.4789(2) 0.06412(15) 0.0598(7) Uani 1 1 d .
H24A H 0.6515 -0.3916 0.0725 0.072 Uiso 1 1 calc R
H24B H 0.6825 -0.4723 0.0192 0.072 Uiso 1 1 calc R
C25 C 0.77159(15) -0.5004(2) 0.12069(12) 0.0481(5) Uani 1 1 d .
C26 C 0.78736(16) -0.4807(3) 0.19022(14) 0.0588(6) Uani 1 1 d .
H26 H 0.7380 -0.4610 0.2035 0.071 Uiso 1 1 calc R
C27 C 0.87647(17) -0.4902(2) 0.24070(13) 0.0529(6) Uani 1 1 d .
H27 H 0.8859 -0.4763 0.2875 0.064 Uiso 1 1 calc R
C28 C 0.95163(14) -0.5200(2) 0.22288(11) 0.0414(4) Uani 1 1 d .
C29 C 0.93473(17) -0.5458(3) 0.15339(13) 0.0583(6) Uani 1 1 d .
H29 H 0.9835 -0.5702 0.1402 0.070 Uiso 1 1 calc R
C30 C 0.84512(18) -0.5358(3) 0.10276(13) 0.0645(7) Uani 1 1 d .
H30 H 0.8350 -0.5534 0.0562 0.077 Uiso 1 1 calc R
O1 O 0.27523(18) -0.7293(3) -0.41686(14) 0.1003(7) Uani 1 1 d .
O2 O 0.3585(2) -0.5479(3) -0.39379(17) 0.1174(10) Uani 1 1 d .
O3 O 0.28031(18) -0.6003(3) -0.33147(12) 0.0953(7) Uani 1 1 d .
N7 N 0.30498(15) -0.6266(2) -0.38016(13) 0.0643(6) Uani 1 1 d .
O4 O 0.3957(4) -0.3202(4) -0.2802(3) 0.238(2) Uani 1 1 d U
H41 H 0.3875 -0.3331 -0.3228 0.358 Uiso 1 1 d R
H42 H 0.3627 -0.3330 -0.2560 0.358 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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
N3 Co1 N3 180.00(10) . 3_635
N3 Co1 N5 90.03(6) . .
N3 Co1 N5 89.97(6) 3_635 .
N3 Co1 N5 89.97(6) . 3_635
N3 Co1 N5 90.03(6) 3_635 3_635
N5 Co1 N5 180.00(9) . 3_635
N3 Co1 N1 88.10(6) . .
N3 Co1 N1 91.90(6) 3_635 .
N5 Co1 N1 92.09(7) . .
N5 Co1 N1 87.91(7) 3_635 .
N3 Co1 N1 91.90(6) . 3_635
N3 Co1 N1 88.10(6) 3_635 3_635
N5 Co1 N1 87.91(7) . 3_635
N5 Co1 N1 92.09(7) 3_635 3_635
N1 Co1 N1 180.0 . 3_635
C3 N1 C1 104.41(18) . .
C3 N1 Co1 121.33(15) . .
C1 N1 Co1 127.64(15) . .
C3 N2 C2 106.65(18) . .
C3 N2 C4 125.4(2) . .
C2 N2 C4 127.54(19) . .
C13 N3 C11 105.20(17) . .
C13 N3 Co1 126.45(14) . .
C11 N3 Co1 128.13(14) . .
C13 N4 C12 106.21(18) . .
C13 N4 C14 127.1(2) . .
C12 N4 C14 126.62(19) . .
C23 N5 C21 104.87(17) . .
C23 N5 Co1 129.24(14) . .
C21 N5 Co1 125.76(14) . .
C23 N6 C22 106.79(18) . .
C23 N6 C24 125.9(2) . .
C22 N6 C24 127.2(2) . .
C2 C1 N1 110.3(2) . .
C2 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
C1 C2 N2 106.3(2) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 112.32(19) . .
N1 C3 H3 123.8 . .
N2 C3 H3 123.8 . .
N2 C4 C5 111.6(2) . .
N2 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C6 C5 C10 117.8(3) . .
C6 C5 C4 120.8(2) . .
C10 C5 C4 121.3(2) . .
C5 C6 C7 120.8(2) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 121.9(2) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 116.6(2) . .
C7 C8 C8 121.61(15) . 2_554
C9 C8 C8 121.81(17) . 2_554
C10 C9 C8 121.6(2) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C5 121.3(2) . .
C9 C10 H10 119.4 . .
C5 C10 H10 119.4 . .
C12 C11 N3 109.7(2) . .
C12 C11 H11 125.1 . .
N3 C11 H11 125.1 . .
C11 C12 N4 106.79(19) . .
C11 C12 H12 126.6 . .
N4 C12 H12 126.6 . .
N3 C13 N4 112.07(19) . .
N3 C13 H13 124.0 . .
N4 C13 H13 124.0 . .
N4 C14 C15 109.41(19) . .
N4 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
N4 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C20 C15 C16 118.0(2) . .
C20 C15 C14 121.0(2) . .
C16 C15 C14 120.9(2) . .
C15 C16 C17 120.9(2) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 121.8(2) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 116.8(2) . .
C17 C18 C18 122.1(2) . 3_545
C19 C18 C18 121.1(3) . 3_545
C20 C19 C18 121.2(2) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C15 C20 C19 121.2(2) . .
C15 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C22 C21 N5 110.0(2) . .
C22 C21 H21 125.0 . .
N5 C21 H21 125.0 . .
C21 C22 N6 106.5(2) . .
C21 C22 H22 126.7 . .
N6 C22 H22 126.7 . .
N5 C23 N6 111.79(19) . .
N5 C23 H23 124.1 . .
N6 C23 H23 124.1 . .
N6 C24 C25 113.59(18) . .
N6 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
N6 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C26 C25 C30 118.5(2) . .
C26 C25 C24 121.4(2) . .
C30 C25 C24 120.0(2) . .
C25 C26 C27 120.5(2) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 121.4(2) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C29 C28 C27 117.8(2) . .
C29 C28 C28 121.2(2) . 2_755
C27 C28 C28 121.0(2) . 2_755
C28 C29 C30 120.6(2) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C25 C30 C29 121.1(2) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
O1 N7 O3 120.6(3) . .
O1 N7 O2 119.0(3) . .
O3 N7 O2 120.4(3) . .
H41 O4 H42 134.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.1374(16) .
Co1 N3 2.1374(16) 3_635
Co1 N5 2.1554(16) .
Co1 N5 2.1554(16) 3_635
Co1 N1 2.2194(19) .
Co1 N1 2.2194(19) 3_635
N1 C3 1.321(3) .
N1 C1 1.374(3) .
N2 C3 1.341(3) .
N2 C2 1.366(3) .
N2 C4 1.475(3) .
N3 C13 1.305(3) .
N3 C11 1.376(3) .
N4 C13 1.343(3) .
N4 C12 1.369(3) .
N4 C14 1.464(3) .
N5 C23 1.322(3) .
N5 C21 1.376(3) .
N6 C23 1.341(3) .
N6 C22 1.370(3) .
N6 C24 1.464(3) .
C1 C2 1.351(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.506(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.381(3) .
C5 C10 1.386(4) .
C6 C7 1.389(4) .
C6 H6 0.9300 .
C7 C8 1.383(3) .
C7 H7 0.9300 .
C8 C9 1.400(3) .
C8 C8 1.493(5) 2_554
C9 C10 1.375(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.336(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.509(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.380(4) .
C15 C16 1.383(3) .
C16 C17 1.386(4) .
C16 H16 0.9300 .
C17 C18 1.381(4) .
C17 H17 0.9300 .
C18 C19 1.404(3) .
C18 C18 1.487(5) 3_545
C19 C20 1.380(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.343(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.517(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.375(4) .
C25 C30 1.375(4) .
C26 C27 1.389(3) .
C26 H26 0.9300 .
C27 C28 1.385(3) .
C27 H27 0.9300 .
C28 C29 1.380(3) .
C28 C28 1.501(4) 2_755
C29 C30 1.396(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
O1 N7 1.227(3) .
O2 N7 1.238(3) .
O3 N7 1.232(3) .
O4 H41 0.8500 .
O4 H42 0.8500 .
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
O4 H41 O2 0.85 2.48 3.105(6) 131.1
