#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507822.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_4507822
loop_
_publ_author_name
'Fan, Liming'
'Zhang, Xiutang'
'Sun, Zhong'
'Zhang, Wei'
'Ding, Yuanshuai'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
'Lei, Han'
_publ_section_title
;
 Ancillary Ligands Dependent Structural Diversity of A Series of
 Metal--Organic Frameworks Based on 3,5-Bis(3-carboxyphenyl)pyridine
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2462
_journal_paper_doi               10.1021/cg400172w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C50 H34 Co N6 O8'
_chemical_formula_weight         905.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.9520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5108(5)
_cell_length_b                   19.1026(8)
_cell_length_c                   8.6495(3)
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.70
_cell_volume                     2029.48(14)
_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, 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  '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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+1.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3203
_reflns_number_total             3569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400172w_si_004.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.72687(13) 0.00716(9) 0.2242(2) 0.0287(4) Uani 1 1 d .
H1 H 0.7614 -0.0077 0.1438 0.034 Uiso 1 1 calc R
C2 C 0.60421(13) 0.03782(9) 0.3536(2) 0.0308(4) Uani 1 1 d .
H2 H 0.5366 0.0479 0.3779 0.037 Uiso 1 1 calc R
C3 C 0.70025(14) 0.04201(9) 0.4559(2) 0.0321(4) Uani 1 1 d .
H3 H 0.7110 0.0556 0.5609 0.039 Uiso 1 1 calc R
C4 C 0.89211(13) 0.01196(9) 0.4357(2) 0.0277(4) Uani 1 1 d .
C5 C 0.94732(14) -0.04178(10) 0.3797(2) 0.0369(4) Uani 1 1 d .
H5 H 0.9116 -0.0701 0.2986 0.044 Uiso 1 1 calc R
C6 C 0.94419(14) 0.05396(10) 0.5564(2) 0.0368(4) Uani 1 1 d .
H6 H 0.9068 0.0902 0.5946 0.044 Uiso 1 1 calc R
C7 C 0.62590(13) 0.12582(8) -0.09770(19) 0.0262(4) Uani 1 1 d .
H7 H 0.6770 0.0905 -0.0984 0.031 Uiso 1 1 calc R
C8 C 0.65768(13) 0.19446(8) -0.11736(19) 0.0260(4) Uani 1 1 d .
C9 C 0.57984(13) 0.24621(8) -0.1136(2) 0.0290(4) Uani 1 1 d .
H9 H 0.5986 0.2930 -0.1216 0.035 Uiso 1 1 calc R
C10 C 0.47464(13) 0.22897(8) -0.09819(19) 0.0246(3) Uani 1 1 d .
C11 C 0.45144(13) 0.15825(8) -0.08140(19) 0.0249(3) Uani 1 1 d .
H11 H 0.3811 0.1457 -0.0723 0.030 Uiso 1 1 calc R
C12 C 0.38932(12) 0.28360(8) -0.10018(19) 0.0242(3) Uani 1 1 d .
C13 C 0.30967(14) 0.27752(9) -0.0086(2) 0.0316(4) Uani 1 1 d .
H13 H 0.3107 0.2395 0.0589 0.038 Uiso 1 1 calc R
C14 C 0.22902(14) 0.32767(9) -0.0173(2) 0.0345(4) Uani 1 1 d .
H14 H 0.1777 0.3241 0.0474 0.041 Uiso 1 1 calc R
C15 C 0.22408(13) 0.38308(9) -0.1215(2) 0.0290(4) Uani 1 1 d .
H15 H 0.1674 0.4153 -0.1307 0.035 Uiso 1 1 calc R
C16 C 0.30372(12) 0.39062(8) -0.21248(18) 0.0222(3) Uani 1 1 d .
C17 C 0.38670(12) 0.34132(8) -0.19880(18) 0.0218(3) Uani 1 1 d .
H17 H 0.4416 0.3471 -0.2568 0.026 Uiso 1 1 calc R
C18 C 0.30098(12) 0.45091(8) -0.32546(19) 0.0220(3) Uani 1 1 d .
C19 C 0.77100(13) 0.21116(9) -0.1356(2) 0.0290(4) Uani 1 1 d .
C20 C 0.85637(13) 0.16443(9) -0.0868(2) 0.0312(4) Uani 1 1 d .
H20 H 0.8421 0.1214 -0.0448 0.037 Uiso 1 1 calc R
C21 C 0.96226(14) 0.18118(10) -0.0999(2) 0.0337(4) Uani 1 1 d .
C22 C 0.98383(15) 0.24468(11) -0.1657(2) 0.0418(5) Uani 1 1 d .
H22 H 1.0542 0.2553 -0.1784 0.050 Uiso 1 1 calc R
C23 C 0.90062(16) 0.29185(11) -0.2123(3) 0.0459(5) Uani 1 1 d .
H23 H 0.9154 0.3350 -0.2535 0.055 Uiso 1 1 calc R
C24 C 0.79511(15) 0.27544(10) -0.1981(2) 0.0387(4) Uani 1 1 d .
H24 H 0.7396 0.3076 -0.2306 0.046 Uiso 1 1 calc R
C25 C 1.05621(14) 0.13393(10) -0.0400(2) 0.0368(4) Uani 1 1 d .
Co1 Co 0.5000 0.0000 0.0000 0.01816(10) Uani 1 2 d S
N1 N 0.62128(10) 0.01641(7) 0.20826(16) 0.0257(3) Uani 1 1 d .
N2 N 0.77910(11) 0.02204(8) 0.37278(16) 0.0286(3) Uani 1 1 d .
N3 N 0.52597(10) 0.10755(6) -0.07776(16) 0.0244(3) Uani 1 1 d .
O1 O 0.21626(9) 0.48774(6) -0.35764(15) 0.0327(3) Uani 1 1 d .
O2 O 0.38578(9) 0.46111(6) -0.37960(14) 0.0272(3) Uani 1 1 d .
O3 O 1.14591(10) 0.14275(8) -0.07061(18) 0.0513(4) Uani 1 1 d .
O4 O 1.03249(10) 0.08222(7) 0.04884(19) 0.0479(4) Uani 1 1 d .
H4 H 1.0870 0.0584 0.0787 0.072 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
N1 C1 N2 111.38(15) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N1 110.02(15) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.09(15) . .
C2 C3 H3 127.0 . .
N2 C3 H3 127.0 . .
C5 C4 C6 120.28(16) . .
C5 C4 N2 119.55(15) . .
C6 C4 N2 120.11(16) . .
C4 C5 C6 120.31(16) . 3_756
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 3_756 .
C4 C6 C5 119.41(17) . 3_756
C4 C6 H6 120.3 . .
C5 C6 H6 120.3 3_756 .
N3 C7 C8 123.84(15) . .
N3 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C7 C8 C9 116.70(15) . .
C7 C8 C19 120.98(14) . .
C9 C8 C19 122.28(15) . .
C10 C9 C8 120.94(15) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 117.36(14) . .
C9 C10 C12 121.53(14) . .
C11 C10 C12 121.10(14) . .
N3 C11 C10 122.99(15) . .
N3 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C17 C12 C13 118.67(14) . .
C17 C12 C10 119.71(15) . .
C13 C12 C10 121.59(14) . .
C14 C13 C12 120.35(15) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.46(16) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 120.01(15) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 119.07(14) . .
C15 C16 C18 121.08(14) . .
C17 C16 C18 119.85(14) . .
C16 C17 C12 121.31(15) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
O2 C18 O1 124.57(14) . .
O2 C18 C16 116.40(13) . .
O1 C18 C16 119.03(14) . .
C20 C19 C24 118.06(16) . .
C20 C19 C8 121.34(15) . .
C24 C19 C8 120.57(15) . .
C21 C20 C19 121.04(16) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.85(17) . .
C20 C21 C25 122.17(17) . .
C22 C21 C25 117.95(16) . .
C23 C22 C21 119.77(17) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 120.39(18) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 120.85(18) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
O3 C25 O4 123.44(18) . .
O3 C25 C21 122.67(19) . .
O4 C25 C21 113.90(15) . .
O2 Co1 O2 180.0 2_644 4_566
O2 Co1 N1 91.68(5) 2_644 .
O2 Co1 N1 88.32(5) 4_566 .
O2 Co1 N1 88.32(5) 2_644 3_655
O2 Co1 N1 91.68(5) 4_566 3_655
N1 Co1 N1 180.00(11) . 3_655
O2 Co1 N3 91.45(5) 2_644 .
O2 Co1 N3 88.55(5) 4_566 .
N1 Co1 N3 89.90(5) . .
N1 Co1 N3 90.10(5) 3_655 .
O2 Co1 N3 88.55(5) 2_644 3_655
O2 Co1 N3 91.45(5) 4_566 3_655
N1 Co1 N3 90.10(5) . 3_655
N1 Co1 N3 89.90(5) 3_655 3_655
N3 Co1 N3 180.00(2) . 3_655
C1 N1 C2 105.76(13) . .
C1 N1 Co1 127.20(12) . .
C2 N1 Co1 127.03(11) . .
C1 N2 C3 106.75(13) . .
C1 N2 C4 126.63(15) . .
C3 N2 C4 126.33(14) . .
C11 N3 C7 118.06(13) . .
C11 N3 Co1 122.56(10) . .
C7 N3 Co1 118.49(10) . .
C18 O2 Co1 164.24(10) . 2_654
C25 O4 H4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.314(2) .
C1 N2 1.357(2) .
C1 H1 0.9300 .
C2 C3 1.352(2) .
C2 N1 1.377(2) .
C2 H2 0.9300 .
C3 N2 1.380(2) .
C3 H3 0.9300 .
C4 C5 1.376(3) .
C4 C6 1.378(2) .
C4 N2 1.428(2) .
C5 C6 1.384(2) 3_756
C5 H5 0.9300 .
C6 C5 1.384(2) 3_756
C6 H6 0.9300 .
C7 N3 1.340(2) .
C7 C8 1.390(2) .
C7 H7 0.9300 .
C8 C9 1.392(2) .
C8 C19 1.491(2) .
C9 C10 1.388(2) .
C9 H9 0.9300 .
C10 C11 1.395(2) .
C10 C12 1.490(2) .
C11 N3 1.341(2) .
C11 H11 0.9300 .
C12 C17 1.391(2) .
C12 C13 1.391(2) .
C13 C14 1.383(2) .
C13 H13 0.9300 .
C14 C15 1.384(2) .
C14 H14 0.9300 .
C15 C16 1.389(2) .
C15 H15 0.9300 .
C16 C17 1.390(2) .
C16 C18 1.507(2) .
C17 H17 0.9300 .
C18 O2 1.2537(19) .
C18 O1 1.2585(18) .
C19 C20 1.394(2) .
C19 C24 1.397(2) .
C20 C21 1.388(2) .
C20 H20 0.9300 .
C21 C22 1.388(3) .
C21 C25 1.494(3) .
C22 C23 1.378(3) .
C22 H22 0.9300 .
C23 C24 1.385(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O3 1.213(2) .
C25 O4 1.319(2) .
Co1 O2 2.0600(10) 2_644
Co1 O2 2.0600(10) 4_566
Co1 N1 2.1463(13) .
Co1 N1 2.1463(13) 3_655
Co1 N3 2.2049(13) .
Co1 N3 2.2049(13) 3_655
O2 Co1 2.0600(10) 2_654
O4 H4 0.8200 .
