#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507821.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_4507821
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            'C19 H11 Co N O4'
_chemical_formula_weight         376.22
_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                 107.141(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.426(8)
_cell_length_b                   12.012(8)
_cell_length_c                   10.386(7)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.41
_cell_volume                     1481.4(17)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0556
_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)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                1694
_reflns_number_total             2605
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg400172w_si_003.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               4507821
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 0.1976(4) 0.7126(4) 0.5632(5) 0.0326(13) Uani 1 1 d .
H1 H 0.1420 0.7149 0.6066 0.039 Uiso 1 1 calc R
C2 C 0.2350(4) 0.6084(4) 0.5358(5) 0.0248(11) Uani 1 1 d .
C3 C 0.3199(4) 0.6058(4) 0.4735(5) 0.0300(12) Uani 1 1 d .
H3 H 0.3470 0.5379 0.4530 0.036 Uiso 1 1 calc R
C4 C 0.3643(4) 0.7049(4) 0.4418(5) 0.0271(12) Uani 1 1 d .
C5 C 0.3179(4) 0.8041(4) 0.4701(5) 0.0309(12) Uani 1 1 d .
H5 H 0.3448 0.8705 0.4454 0.037 Uiso 1 1 calc R
C6 C 0.4575(4) 0.7077(4) 0.3786(5) 0.0262(11) Uani 1 1 d .
C7 C 0.4756(4) 0.6198(4) 0.2982(6) 0.0345(13) Uani 1 1 d .
H7 H 0.4289 0.5577 0.2831 0.041 Uiso 1 1 calc R
C8 C 0.5632(4) 0.6259(4) 0.2413(5) 0.0333(13) Uani 1 1 d .
H8 H 0.5745 0.5671 0.1886 0.040 Uiso 1 1 calc R
C9 C 0.6339(4) 0.7164(4) 0.2606(5) 0.0320(12) Uani 1 1 d .
H9 H 0.6896 0.7203 0.2174 0.038 Uiso 1 1 calc R
C10 C 0.6214(4) 0.8018(4) 0.3450(5) 0.0295(12) Uani 1 1 d .
C11 C 0.5335(4) 0.7969(4) 0.4019(5) 0.0278(12) Uani 1 1 d .
H11 H 0.5247 0.8549 0.4573 0.033 Uiso 1 1 calc R
C12 C 0.7047(4) 0.8968(4) 0.3848(6) 0.0296(13) Uani 1 1 d .
C13 C 0.1787(4) 0.5068(4) 0.5711(5) 0.0286(12) Uani 1 1 d .
C14 C 0.1315(4) 0.5124(4) 0.6762(5) 0.0289(12) Uani 1 1 d .
H14 H 0.1413 0.5766 0.7284 0.035 Uiso 1 1 calc R
C15 C 0.0698(4) 0.4244(4) 0.7059(5) 0.0274(12) Uani 1 1 d .
C16 C 0.0590(4) 0.3265(4) 0.6317(6) 0.0337(13) Uani 1 1 d .
H16 H 0.0195 0.2663 0.6514 0.040 Uiso 1 1 calc R
C17 C 0.1079(4) 0.3199(4) 0.5275(6) 0.0341(13) Uani 1 1 d .
H17 H 0.1019 0.2541 0.4786 0.041 Uiso 1 1 calc R
C18 C 0.1651(4) 0.4087(4) 0.4952(5) 0.0309(12) Uani 1 1 d .
H18 H 0.1948 0.4035 0.4230 0.037 Uiso 1 1 calc R
C19 C 0.0096(4) 0.4451(4) 0.8101(6) 0.0315(13) Uani 1 1 d .
Co1 Co 0.84742(6) 1.04826(5) 0.43518(7) 0.0309(3) Uani 1 1 d .
N1 N 0.2361(3) 0.8094(3) 0.5313(4) 0.0291(10) Uani 1 1 d .
O1 O 0.7175(3) 0.9437(3) 0.4949(4) 0.0409(10) Uani 1 1 d .
O2 O 0.7620(3) 0.9262(3) 0.3083(4) 0.0403(10) Uani 1 1 d .
O3 O 0.0336(3) 0.5311(3) 0.8851(4) 0.0381(10) Uani 1 1 d .
O4 O -0.0680(3) 0.3793(3) 0.8156(4) 0.0366(9) 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
N1 C1 C2 124.4(5) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 117.3(5) . .
C3 C2 C13 124.5(5) . .
C1 C2 C13 118.2(5) . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 117.7(5) . .
C3 C4 C6 122.4(5) . .
C5 C4 C6 119.9(4) . .
N1 C5 C4 123.8(5) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C11 C6 C7 117.4(5) . .
C11 C6 C4 120.8(5) . .
C7 C6 C4 121.8(4) . .
C8 C7 C6 119.8(5) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C9 C8 C7 121.9(5) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 119.4(5) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C11 C10 C9 119.1(5) . .
C11 C10 C12 118.4(5) . .
C9 C10 C12 122.4(5) . .
C6 C11 C10 122.2(5) . .
C6 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
O1 C12 O2 120.6(5) . .
O1 C12 C10 119.0(5) . .
O2 C12 C10 120.4(5) . .
O1 C12 Co1 65.4(3) . .
O2 C12 Co1 55.2(3) . .
C10 C12 Co1 175.4(4) . .
C14 C13 C18 118.4(5) . .
C14 C13 C2 119.2(5) . .
C18 C13 C2 122.2(5) . .
C13 C14 C15 121.8(5) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C16 119.2(5) . .
C14 C15 C19 117.1(5) . .
C16 C15 C19 123.4(5) . .
C15 C16 C17 119.1(5) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 121.3(5) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C13 120.0(5) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
O4 C19 O3 121.7(5) . .
O4 C19 C15 118.5(5) . .
O3 C19 C15 119.7(5) . .
O3 Co1 O4 103.73(16) 2_656 4_675
O3 Co1 O2 128.40(15) 2_656 .
O4 Co1 O2 100.11(15) 4_675 .
O3 Co1 N1 101.19(16) 2_656 3_676
O4 Co1 N1 97.07(15) 4_675 3_676
O2 Co1 N1 120.44(16) . 3_676
O3 Co1 O1 94.41(16) 2_656 .
O4 Co1 O1 159.38(15) 4_675 .
O2 Co1 O1 60.28(15) . .
N1 Co1 O1 88.81(16) 3_676 .
O3 Co1 C12 113.71(16) 2_656 .
O4 Co1 C12 130.27(18) 4_675 .
O2 Co1 C12 30.45(17) . .
N1 Co1 C12 106.05(17) 3_676 .
O1 Co1 C12 29.83(16) . .
C1 N1 C5 116.8(4) . .
C1 N1 Co1 116.1(3) . 3_676
C5 N1 Co1 126.8(4) . 3_676
C12 O1 Co1 84.7(3) . .
C12 O2 Co1 94.4(3) . .
C19 O3 Co1 128.5(3) . 2_646
C19 O4 Co1 107.3(3) . 4_476
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(6) .
C1 C2 1.394(7) .
C1 H1 0.9300 .
C2 C3 1.392(7) .
C2 C13 1.504(7) .
C3 C4 1.392(7) .
C3 H3 0.9300 .
C4 C5 1.392(7) .
C4 C6 1.491(7) .
C5 N1 1.349(6) .
C5 H5 0.9300 .
C6 C11 1.401(7) .
C6 C7 1.405(7) .
C7 C8 1.384(7) .
C7 H7 0.9300 .
C8 C9 1.374(7) .
C8 H8 0.9300 .
C9 C10 1.387(7) .
C9 H9 0.9300 .
C10 C11 1.388(7) .
C10 C12 1.515(7) .
C11 H11 0.9300 .
C12 O1 1.242(6) .
C12 O2 1.263(6) .
C12 Co1 2.486(5) .
C13 C14 1.384(7) .
C13 C18 1.400(7) .
C14 C15 1.393(7) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 C19 1.508(7) .
C16 C17 1.392(8) .
C16 H16 0.9300 .
C17 C18 1.377(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O4 1.260(6) .
C19 O3 1.275(6) .
Co1 O3 2.021(4) 2_656
Co1 O4 2.043(4) 4_675
Co1 O2 2.046(4) .
Co1 N1 2.082(4) 3_676
Co1 O1 2.271(4) .
N1 Co1 2.082(4) 3_676
O3 Co1 2.021(4) 2_646
O4 Co1 2.043(4) 4_476
