#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507304.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_4507304
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Sun, Zhong'
'Zhang, Wei'
'Li, Dacheng'
'Dou, Jianmin'
'Han, Lei'
_publ_section_title
;
 Syntheses, Structures, and Properties of a Series of Multidimensional
 Metal--Organic Polymers Based on
 3,3′,5,5′-Biphenyltetracarboxylic Acid and N-Donor
 Ancillary Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              792
_journal_paper_doi               10.1021/cg301502u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C34 H21 Co N5 O8'
_chemical_formula_sum            'C34 H21 Co N5 O8'
_chemical_formula_weight         686.49
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.73
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.002
_cell_length_b                   8.390
_cell_length_c                   26.833
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.56
_cell_volume                     4051.351
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0118(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4527
_reflns_number_total             6694
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg301502u_si_004.cif
_cod_data_source_block           z
_cod_original_cell_volume        4051.4
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4507304
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
C1 C 0.3106(3) 0.5668(6) 0.52502(17) 0.0534(17) Uani 1 1 d .
C2 C 0.3098(3) 0.4716(5) 0.47909(17) 0.0469(15) Uani 1 1 d .
C3 C 0.3132(3) 0.3077(6) 0.48435(18) 0.0607(18) Uani 1 1 d .
H3 H 0.3220 0.2613 0.5173 0.073 Uiso 1 1 calc R
C4 C 0.3040(4) 0.2173(6) 0.44269(19) 0.069(2) Uani 1 1 d .
C5 C 0.2962(4) 0.2831(6) 0.39341(18) 0.074(2) Uani 1 1 d .
H5 H 0.2920 0.2173 0.3647 0.089 Uiso 1 1 calc R
C6 C 0.2948(4) 0.4457(6) 0.38777(18) 0.0628(19) Uani 1 1 d .
C7 C 0.3007(3) 0.5366(6) 0.43081(18) 0.0595(19) Uani 1 1 d .
H7 H 0.2984 0.6469 0.4273 0.071 Uiso 1 1 calc R
C8 C 0.2888(4) 0.5160(5) 0.33521(17) 0.0618(19) Uani 1 1 d .
C9 C 0.2802(3) 0.4246(5) 0.29208(18) 0.0521(17) Uani 1 1 d .
H9 H 0.2771 0.3145 0.2950 0.062 Uiso 1 1 calc R
C10 C 0.2760(3) 0.4895(5) 0.24398(17) 0.0474(16) Uani 1 1 d .
C11 C 0.2782(4) 0.6484(6) 0.23890(18) 0.068(2) Uani 1 1 d .
H11 H 0.2759 0.6930 0.2067 0.082 Uiso 1 1 calc R
C12 C 0.2840(4) 0.7449(6) 0.28133(19) 0.072(2) Uani 1 1 d .
C13 C 0.2905(4) 0.6787(6) 0.32900(19) 0.098(3) Uani 1 1 d .
H13 H 0.2961 0.7447 0.3579 0.117 Uiso 1 1 calc R
C14 C 0.2867(5) 0.9171(7) 0.2744(3) 0.106(3) Uani 1 1 d .
C15 C 0.2736(3) 0.3912(6) 0.19847(18) 0.0547(17) Uani 1 1 d .
C16 C 0.3056(5) 0.0389(7) 0.4485(3) 0.098(3) Uani 1 1 d .
C17 C 0.4524(4) 0.5986(6) 0.6635(2) 0.069(2) Uani 1 1 d .
H17 H 0.4342 0.4955 0.6557 0.083 Uiso 1 1 calc R
C18 C 0.5240(4) 0.6135(7) 0.6903(2) 0.086(2) Uani 1 1 d .
H18 H 0.5537 0.5239 0.7014 0.103 Uiso 1 1 calc R
C19 C 0.5536(4) 0.7643(8) 0.7015(2) 0.101(3) Uani 1 1 d .
H19 H 0.6039 0.7795 0.7194 0.121 Uiso 1 1 calc R
C20 C 0.5065(4) 0.8904(7) 0.6855(2) 0.077(2) Uani 1 1 d .
H20 H 0.5242 0.9938 0.6933 0.092 Uiso 1 1 calc R
C21 C 0.4318(4) 0.8643(6) 0.6574(2) 0.0567(18) Uani 1 1 d .
C22 C 0.3786(3) 0.9888(6) 0.63811(19) 0.0467(15) Uani 1 1 d .
C23 C 0.2757(3) 1.0926(6) 0.59940(18) 0.0454(15) Uani 1 1 d .
C24 C 0.1997(3) 1.1312(6) 0.5704(2) 0.0480(16) Uani 1 1 d .
C25 C 0.1653(5) 1.2456(9) 0.5862(3) 0.114(3) Uani 1 1 d .
H25 H 0.1903 1.3004 0.6169 0.137 Uiso 1 1 calc R
C26 C 0.0917(4) 1.2882(8) 0.5582(3) 0.106(3) Uani 1 1 d .
H26 H 0.0677 1.3662 0.5714 0.127 Uiso 1 1 calc R
C27 C 0.0570(4) 1.2169(7) 0.5133(2) 0.0582(17) Uani 1 1 d .
C28 C 0.0922(4) 1.1110(8) 0.4951(2) 0.081(2) Uani 1 1 d .
H28 H 0.0680 1.0640 0.4627 0.097 Uiso 1 1 calc R
C29 C 0.1645(4) 1.0651(7) 0.5220(2) 0.078(2) Uani 1 1 d .
H29 H 0.1886 0.9907 0.5076 0.093 Uiso 1 1 calc R
C30 C -0.0247(4) 1.2507(6) 0.4865(2) 0.0655(19) Uani 1 1 d .
C31 C -0.0675(4) 1.3157(9) 0.5097(3) 0.090(2) Uani 1 1 d .
H31 H -0.0473 1.3527 0.5440 0.108 Uiso 1 1 calc R
C32 C -0.1446(5) 1.3312(8) 0.4837(3) 0.119(3) Uani 1 1 d .
H32 H -0.1741 1.3693 0.5028 0.142 Uiso 1 1 calc R
C33 C -0.0533(4) 1.2188(7) 0.4327(2) 0.079(2) Uani 1 1 d .
H33 H -0.0236 1.1836 0.4134 0.095 Uiso 1 1 calc R
C34 C -0.1309(4) 1.2434(8) 0.4095(2) 0.085(2) Uani 1 1 d .
H34 H -0.1520 1.2217 0.3738 0.102 Uiso 1 1 calc R
Co1 Co 0.28976(4) 0.70433(7) 0.60428(2) 0.0455(3) Uani 1 1 d .
N1 N 0.4033(3) 0.7189(5) 0.64637(13) 0.0537(13) Uani 1 1 d .
N2 N 0.3067(3) 0.9514(4) 0.61094(14) 0.0478(12) Uani 1 1 d .
N3 N 0.3929(3) 1.1379(5) 0.64425(18) 0.0720(17) Uani 1 1 d .
N4 N 0.3255(3) 1.2033(5) 0.61876(16) 0.0644(14) Uani 1 1 d .
H4 H 0.3168 1.3040 0.6158 0.077 Uiso 1 1 calc R
N5 N -0.1758(3) 1.2960(5) 0.43559(18) 0.0600(14) Uani 1 1 d .
O1 O 0.3079(2) 0.7138(4) 0.52382(10) 0.0588(11) Uani 1 1 d .
O2 O 0.3100(2) 0.4972(3) 0.56673(12) 0.0530(11) Uani 1 1 d .
O3 O 0.3287(3) -0.0058(4) 0.49522(15) 0.0786(14) Uani 1 1 d .
H3A H 0.3347 -0.1027 0.4963 0.118 Uiso 1 1 calc R
O4 O 0.2758(5) -0.0499(5) 0.41228(16) 0.210(4) Uani 1 1 d .
O5 O 0.2671(3) 0.2442(4) 0.20042(12) 0.0822(16) Uani 1 1 d .
O6 O 0.2790(2) 0.4553(4) 0.15880(12) 0.0550(11) Uani 1 1 d .
O7 O 0.2750(4) 0.9609(4) 0.22734(15) 0.117(2) Uani 1 1 d .
H7A H 0.2774 1.0584 0.2262 0.175 Uiso 1 1 calc R
O8 O 0.3059(5) 1.0080(5) 0.30915(18) 0.224(4) 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'
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
O1 C1 O2 118.1(4) . .
O1 C1 C2 122.3(4) . .
O2 C1 C2 119.5(4) . .
C3 C2 C7 118.8(4) . .
C3 C2 C1 118.0(4) . .
C7 C2 C1 123.0(4) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 121.5(5) . .
C5 C4 C16 118.9(5) . .
C3 C4 C16 119.5(5) . .
C4 C5 C6 119.3(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 118.1(4) . .
C7 C6 C8 122.7(4) . .
C5 C6 C8 119.2(4) . .
C6 C7 C2 122.3(4) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
C9 C8 C13 117.3(4) . .
C9 C8 C6 122.2(4) . .
C13 C8 C6 120.4(4) . .
C10 C9 C8 122.1(4) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 119.5(4) . .
C9 C10 C15 122.4(4) . .
C11 C10 C15 117.9(4) . .
C10 C11 C12 119.9(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.1 . .
C11 C12 C13 119.8(4) . .
C11 C12 C14 118.4(5) . .
C13 C12 C14 121.8(5) . .
C8 C13 C12 121.3(4) . .
C8 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
O8 C14 O7 121.2(6) . .
O8 C14 C12 123.9(6) . .
O7 C14 C12 114.4(5) . .
O5 C15 O6 120.6(5) . .
O5 C15 C10 120.1(5) . .
O6 C15 C10 119.3(5) . .
O4 C16 O3 123.0(6) . .
O4 C16 C4 122.8(6) . .
O3 C16 C4 113.1(5) . .
N1 C17 C18 126.2(6) . .
N1 C17 H17 116.9 . .
C18 C17 H17 116.9 . .
C19 C18 C17 118.7(6) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 117.6(7) . .
C18 C19 H19 121.2 . .
C20 C19 H19 121.2 . .
C21 C20 C19 120.0(6) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
N1 C21 C20 122.4(5) . .
N1 C21 C22 113.5(6) . .
C20 C21 C22 124.1(5) . .
N3 C22 N2 115.4(5) . .
N3 C22 C21 124.9(6) . .
N2 C22 C21 119.8(5) . .
N2 C23 N4 109.5(5) . .
N2 C23 C24 128.7(5) . .
N4 C23 C24 121.8(5) . .
C25 C24 C29 117.5(6) . .
C25 C24 C23 120.5(5) . .
C29 C24 C23 121.4(6) . .
C24 C25 C26 121.9(6) . .
C24 C25 H25 119.0 . .
C26 C25 H25 119.1 . .
C27 C26 C25 119.6(7) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 119.1(6) . .
C26 C27 C30 119.1(6) . .
C28 C27 C30 121.6(5) . .
C27 C28 C29 122.6(6) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C24 C29 C28 118.8(6) . .
C24 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C31 C30 C33 118.8(6) . .
C31 C30 C27 123.9(6) . .
C33 C30 C27 117.1(7) . .
C30 C31 C32 120.9(6) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.6 . .
N5 C32 C31 123.6(8) . .
N5 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
C30 C33 C34 115.6(7) . .
C30 C33 H33 122.2 . .
C34 C33 H33 122.2 . .
N5 C34 C33 124.3(6) . .
N5 C34 H34 117.9 . .
C33 C34 H34 117.9 . .
O6 Co1 N5 92.34(18) 4_566 3_576
O6 Co1 O2 82.96(14) 4_566 .
N5 Co1 O2 94.18(17) 3_576 .
O6 Co1 N2 129.45(14) 4_566 .
N5 Co1 N2 98.65(18) 3_576 .
O2 Co1 N2 144.12(16) . .
O6 Co1 N1 88.53(15) 4_566 .
N5 Co1 N1 176.31(18) 3_576 .
O2 Co1 N1 89.49(15) . .
N2 Co1 N1 78.06(17) . .
O6 Co1 O1 140.97(13) 4_566 .
N5 Co1 O1 87.82(18) 3_576 .
O2 Co1 O1 58.14(12) . .
N2 Co1 O1 88.90(13) . .
N1 Co1 O1 93.77(15) . .
C17 N1 C21 115.0(5) . .
C17 N1 Co1 128.3(4) . .
C21 N1 Co1 116.7(4) . .
C23 N2 C22 102.4(4) . .
C23 N2 Co1 145.7(4) . .
C22 N2 Co1 111.9(3) . .
C22 N3 N4 101.7(5) . .
C23 N4 N3 111.0(4) . .
C23 N4 H4 124.5 . .
N3 N4 H4 124.5 . .
C32 N5 C34 116.0(6) . .
C32 N5 Co1 126.3(6) . 3_576
C34 N5 Co1 117.5(4) . 3_576
C1 O1 Co1 87.6(3) . .
C1 O2 Co1 95.6(3) . .
C16 O3 H3A 109.4 . .
C15 O6 Co1 113.0(3) . 4_565
C14 O7 H7A 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.234(5) .
C1 O2 1.265(5) .
C1 C2 1.465(6) .
C2 C3 1.382(6) .
C2 C7 1.364(6) .
C3 C4 1.315(6) .
C3 H3 0.9300 .
C4 C5 1.396(6) .
C4 C16 1.504(7) .
C5 C6 1.372(6) .
C5 H5 0.9300 .
C6 C7 1.358(6) .
C6 C8 1.499(6) .
C7 H7 0.9300 .
C8 C9 1.354(6) .
C8 C13 1.376(6) .
C9 C10 1.379(6) .
C9 H9 0.9300 .
C10 C11 1.342(6) .
C10 C15 1.462(6) .
C11 C12 1.372(7) .
C11 H11 0.9300 .
C12 C13 1.364(6) .
C12 C14 1.460(7) .
C13 H13 0.9300 .
C14 O8 1.168(6) .
C14 O7 1.264(6) .
C15 O5 1.242(6) .
C15 O6 1.226(5) .
C16 O4 1.211(7) .
C16 O3 1.246(6) .
C17 N1 1.351(6) .
C17 C18 1.326(7) .
C17 H17 0.9300 .
C18 C19 1.378(7) .
C18 H18 0.9300 .
C19 C20 1.363(7) .
C19 H19 0.9300 .
C20 C21 1.395(7) .
C20 H20 0.9300 .
C21 N1 1.330(6) .
C21 C22 1.430(7) .
C22 N3 1.279(6) .
C22 N2 1.363(6) .
C23 N2 1.315(5) .
C23 N4 1.308(5) .
C23 C24 1.441(7) .
C24 C25 1.307(8) .
C24 C29 1.371(7) .
C25 C26 1.404(8) .
C25 H25 0.9300 .
C26 C27 1.319(7) .
C26 H26 0.9300 .
C27 C28 1.298(7) .
C27 C30 1.514(8) .
C28 C29 1.385(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.293(8) .
C30 C33 1.393(7) .
C31 C32 1.411(9) .
C31 H31 0.9300 .
C32 N5 1.270(7) .
C32 H32 0.9300 .
C33 C34 1.420(8) .
C33 H33 0.9300 .
C34 N5 1.341(8) .
C34 H34 0.9300 .
Co1 O6 2.041(3) 4_566
Co1 N5 2.084(5) 3_576
Co1 O2 2.105(3) .
Co1 N2 2.097(4) .
Co1 N1 2.093(5) .
Co1 O1 2.294(3) .
N3 N4 1.358(5) .
N4 H4 0.8600 .
N5 Co1 2.084(5) 3_576
O3 H3A 0.8200 .
O6 Co1 2.041(3) 4_565
O7 H7A 0.8216 .
