#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214808.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_7214808
loop_
_publ_author_name
'Zhang, Yu'
'Luo, Xiaobo'
'Yang, Zeli'
'Li, Gang'
_publ_section_title
;
 Metal--organic frameworks constructed from imidazole dicarboxylates
 bearing aromatic substituents at the 2-position
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7382
_journal_paper_doi               10.1039/c2ce25912e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C12 H10 Co1.5 N2 O8'
_chemical_formula_weight         398.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.3529(9)
_cell_length_b                   24.3529(9)
_cell_length_c                   14.2468(10)
_cell_measurement_temperature    296(2)
_cell_volume                     7317.3(6)
_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_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23571
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7630
_exptl_absorpt_correction_T_min  0.7417
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3609
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0406
_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)+(0.0599P)²+26.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2695
_reflns_number_total             3936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25912e.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C12 H10 Co1.50 N2 O8'
_cod_database_code               7214808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.74617(2) 0.01353(2) 1.01868(3) 0.02297(13) Uani 1 1 d .
Co2 Co 0.6667 -0.1667 1.3333 0.03226(19) Uani 1 2 d S
O1 O 0.73273(11) -0.00930(10) 1.16129(15) 0.0262(5) Uani 1 1 d .
O4 O 0.71680(12) -0.25685(10) 1.12608(15) 0.0301(5) Uani 1 1 d .
C9 C 0.8490(3) -0.0588(3) 0.6943(3) 0.0616(13) Uani 1 1 d .
C12 C 0.71365(16) -0.21064(15) 1.1615(2) 0.0258(7) Uani 1 1 d .
N1 N 0.75640(13) -0.06672(12) 1.02214(18) 0.0265(6) Uani 1 1 d .
N2 N 0.74680(13) -0.16291(12) 1.00719(17) 0.0244(6) Uani 1 1 d .
C11 C 0.72959(15) -0.15718(15) 1.0974(2) 0.0239(7) Uani 1 1 d .
O2 O 0.71091(15) -0.08485(12) 1.26347(17) 0.0483(8) Uani 1 1 d .
C6 C 0.73547(16) -0.09802(15) 1.1061(2) 0.0243(7) Uani 1 1 d .
C7 C 0.72512(15) -0.06331(14) 1.1820(2) 0.0252(7) Uani 1 1 d .
C1 C 0.76292(16) -0.10756(15) 0.9654(2) 0.0269(7) Uani 1 1 d .
C2 C 0.79034(19) -0.09034(17) 0.8707(2) 0.0340(8) Uani 1 1 d .
C4 C 0.8427(2) -0.0306(2) 0.8550(3) 0.0472(10) Uani 1 1 d .
H4 H 0.8583 -0.0009 0.9033 0.057 Uiso 1 1 calc R
C10 C 0.7969(3) -0.1167(2) 0.7095(3) 0.0616(14) Uani 1 1 d .
H10 H 0.7811 -0.1460 0.6607 0.074 Uiso 1 1 calc R
C8 C 0.8832(3) -0.0411(4) 0.6001(4) 0.101(2) Uani 1 1 d .
H8A H 0.8884 -0.0755 0.5781 0.151 Uiso 1 1 calc R
H8B H 0.9241 -0.0039 0.6074 0.151 Uiso 1 1 calc R
H8C H 0.8587 -0.0328 0.5554 0.151 Uiso 1 1 calc R
C5 C 0.8716(2) -0.0151(2) 0.7677(3) 0.0631(13) Uani 1 1 d .
H5 H 0.9066 0.0250 0.7580 0.076 Uiso 1 1 calc R
C3 C 0.7668(2) -0.13310(19) 0.7964(3) 0.0473(11) Uani 1 1 d .
H3 H 0.7310 -0.1727 0.8049 0.057 Uiso 1 1 calc R
O6 O 0.72125(16) 0.08614(14) 1.0521(3) 0.0567(9) Uani 1 1 d .
H6 H 0.7536 0.1210 1.0540 0.085 Uiso 1 1 calc R
O7 O 0.64414(13) -0.04351(17) 1.0094(2) 0.0524(8) Uani 1 1 d D
O8 O 0.7500(2) -0.13117(19) 1.4209(3) 0.0706(10) Uani 1 1 d D
H8 H 0.7556 -0.1605 1.4360 0.106 Uiso 1 1 calc RD
O5 O 0.6696(3) 0.1058(2) 0.8567(5) 0.0989(14) Uani 1 1 d D
O9 O 0.69859(14) -0.21152(12) 1.24561(16) 0.0407(7) Uani 1 1 d .
H1W H 0.693(3) 0.077(3) 1.098(4) 0.10(2) Uiso 1 1 d .
H3W H 0.661(4) 0.080(3) 0.812(3) 0.14(4) Uiso 1 1 d D
H2W H 0.675(5) 0.088(4) 0.905(3) 0.21(6) Uiso 1 1 d D
H5W H 0.635(3) -0.060(3) 0.955(2) 0.11(2) Uiso 1 1 d D
H4W H 0.633(6) -0.016(5) 1.018(5) 0.32(7) Uiso 1 1 d D
H6W H 0.784(2) -0.0987(6) 1.438(7) 0.23(5) Uiso 1 1 d 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 Co1 N1 78.72(9) . .
O1 Co1 O4 170.37(9) . 11_667
N1 Co1 O4 101.08(10) . 11_667
O1 Co1 N2 111.31(10) . 11_667
N1 Co1 N2 105.74(11) . 11_667
O4 Co1 N2 78.11(9) 11_667 11_667
O1 Co1 O7 84.94(10) . .
N1 Co1 O7 92.11(13) . .
O4 Co1 O7 85.44(10) 11_667 .
N2 Co1 O7 157.65(11) 11_667 .
O1 Co1 O6 86.21(11) . .
N1 Co1 O6 163.84(11) . .
O4 Co1 O6 92.80(12) 11_667 .
N2 Co1 O6 85.05(11) 11_667 .
O7 Co1 O6 80.71(14) . .
O2 Co2 O2 179.997(1) 16_647 .
O2 Co2 O9 86.06(10) 16_647 .
O2 Co2 O9 93.94(10) . .
O2 Co2 O9 93.94(10) 16_647 16_647
O2 Co2 O9 86.06(10) . 16_647
O9 Co2 O9 179.999(1) . 16_647
O2 Co2 O8 92.39(14) 16_647 .
O2 Co2 O8 87.61(14) . .
O9 Co2 O8 91.98(13) . .
O9 Co2 O8 88.02(13) 16_647 .
O2 Co2 O8 87.61(14) 16_647 16_647
O2 Co2 O8 92.39(14) . 16_647
O9 Co2 O8 88.02(13) . 16_647
O9 Co2 O8 91.98(13) 16_647 16_647
O8 Co2 O8 179.997(1) . 16_647
C7 O1 Co1 115.15(19) . .
C12 O4 Co1 116.89(19) . 12_547
C10 C9 C5 118.7(4) . .
C10 C9 C8 121.8(5) . .
C5 C9 C8 119.6(5) . .
O9 C12 O4 120.9(3) . .
O9 C12 C11 123.6(3) . .
O4 C12 C11 115.5(3) . .
C1 N1 C6 105.1(3) . .
C1 N1 Co1 141.9(2) . .
C6 N1 Co1 110.8(2) . .
C1 N2 C11 105.2(2) . .
C1 N2 Co1 142.7(2) . 12_547
C11 N2 Co1 111.9(2) . 12_547
C6 C11 N2 108.1(3) . .
C6 C11 C12 135.3(3) . .
N2 C11 C12 116.5(3) . .
C7 O2 Co2 141.4(2) . .
N1 C6 C11 108.5(3) . .
N1 C6 C7 116.4(3) . .
C11 C6 C7 135.0(3) . .
O2 C7 O1 121.2(3) . .
O2 C7 C6 122.2(3) . .
O1 C7 C6 116.5(3) . .
N2 C1 N1 113.1(3) . .
N2 C1 C2 123.8(3) . .
N1 C1 C2 122.9(3) . .
C3 C2 C4 118.6(3) . .
C3 C2 C1 121.7(3) . .
C4 C2 C1 119.6(3) . .
C5 C4 C2 120.3(4) . .
C5 C4 H4 119.9 . .
C2 C4 H4 119.9 . .
C9 C10 C3 121.5(4) . .
C9 C10 H10 119.3 . .
C3 C10 H10 119.3 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C5 C9 120.8(5) . .
C4 C5 H5 119.6 . .
C9 C5 H5 119.6 . .
C2 C3 C10 120.1(4) . .
C2 C3 H3 119.9 . .
C10 C3 H3 119.9 . .
Co1 O6 H6 109.5 . .
Co1 O6 H1W 117(4) . .
H6 O6 H1W 116.9 . .
Co1 O7 H5W 108(4) . .
Co1 O7 H4W 101(9) . .
H5W O7 H4W 111.9(19) . .
Co2 O8 H8 109.5 . .
Co2 O8 H6W 145(3) . .
H8 O8 H6W 103.6 . .
H3W O5 H2W 105.4(17) . .
C12 O9 Co2 139.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.089(2) .
Co1 N1 2.091(3) .
Co1 O4 2.093(2) 11_667
Co1 N2 2.096(3) 11_667
Co1 O7 2.161(3) .
Co1 O6 2.190(3) .
Co2 O2 1.994(2) 16_647
Co2 O2 1.994(2) .
Co2 O9 2.052(2) .
Co2 O9 2.051(2) 16_647
Co2 O8 2.161(4) .
Co2 O8 2.161(4) 16_647
O1 C7 1.268(4) .
O4 C12 1.270(4) .
O4 Co1 2.093(2) 12_547
C9 C10 1.363(7) .
C9 C5 1.394(7) .
C9 C8 1.524(6) .
C12 O9 1.250(4) .
C12 C11 1.474(4) .
N1 C1 1.351(4) .
N1 C6 1.372(4) .
N2 C1 1.340(4) .
N2 C11 1.380(4) .
N2 Co1 2.096(3) 12_547
C11 C6 1.380(4) .
O2 C7 1.249(4) .
C6 C7 1.471(4) .
C1 C2 1.471(4) .
C2 C3 1.391(5) .
C2 C4 1.393(6) .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C10 C3 1.392(6) .
C10 H10 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C5 H5 0.9300 .
C3 H3 0.9300 .
O6 H6 0.8200 .
O6 H1W 0.89(6) .
O7 H5W 0.849(10) .
O7 H4W 0.851(10) .
O8 H8 0.8200 .
O8 H6W 0.841(10) .
O5 H3W 0.845(10) .
O5 H2W 0.850(10) .
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
O8 H8 O5 0.82 2.03 2.846(6) 177.5 14_557
O6 H1W O4 0.89(6) 1.92(6) 2.795(4) 170(6) 15_447
O6 H1W O9 0.89(6) 2.48(6) 3.120(4) 129(5) 15_447
O5 H3W O7 0.845(10) 2.309(15) 3.146(8) 171(7) 9_654
O5 H2W O6 0.850(10) 2.40(4) 3.186(8) 155(8) .
O7 H5W O1 0.849(10) 2.06(4) 2.816(4) 148(6) 9_654
O7 H4W O6 0.851(10) 2.38(11) 2.817(5) 113(9) .
O7 H4W O9 0.851(10) 2.41(5) 3.213(5) 157(11) 15_447
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
N1 Co1 O1 C7 -12.1(2) .
O4 Co1 O1 C7 77.7(6) 11_667
N2 Co1 O1 C7 -114.7(2) 11_667
O7 Co1 O1 C7 81.1(2) .
O6 Co1 O1 C7 162.1(2) .
Co1 O4 C12 O9 173.4(3) 12_547
Co1 O4 C12 C11 -7.4(4) 12_547
O1 Co1 N1 C1 172.7(4) .
O4 Co1 N1 C1 2.5(4) 11_667
N2 Co1 N1 C1 -78.1(4) 11_667
O7 Co1 N1 C1 88.3(4) .
O6 Co1 N1 C1 151.3(4) .
O1 Co1 N1 C6 13.5(2) .
O4 Co1 N1 C6 -156.7(2) 11_667
N2 Co1 N1 C6 122.7(2) 11_667
O7 Co1 N1 C6 -70.9(2) .
O6 Co1 N1 C6 -7.9(6) .
C1 N2 C11 C6 0.7(4) .
Co1 N2 C11 C6 -175.2(2) 12_547
C1 N2 C11 C12 -175.9(3) .
Co1 N2 C11 C12 8.2(4) 12_547
O9 C12 C11 C6 3.0(6) .
O4 C12 C11 C6 -176.2(4) .
O9 C12 C11 N2 178.4(3) .
O4 C12 C11 N2 -0.8(4) .
O2 Co2 O2 C7 54(9) 16_647
O9 Co2 O2 C7 37.3(4) .
O9 Co2 O2 C7 -142.7(4) 16_647
O8 Co2 O2 C7 129.1(4) .
O8 Co2 O2 C7 -50.9(4) 16_647
C1 N1 C6 C11 -0.3(4) .
Co1 N1 C6 C11 166.6(2) .
C1 N1 C6 C7 179.2(3) .
Co1 N1 C6 C7 -13.9(4) .
N2 C11 C6 N1 -0.2(4) .
C12 C11 C6 N1 175.5(4) .
N2 C11 C6 C7 -179.6(4) .
C12 C11 C6 C7 -4.0(7) .
Co2 O2 C7 O1 152.6(3) .
Co2 O2 C7 C6 -29.0(6) .
Co1 O1 C7 O2 -173.4(3) .
Co1 O1 C7 C6 8.1(4) .
N1 C6 C7 O2 -174.3(3) .
C11 C6 C7 O2 5.1(6) .
N1 C6 C7 O1 4.2(4) .
C11 C6 C7 O1 -176.4(4) .
C11 N2 C1 N1 -0.9(4) .
Co1 N2 C1 N1 172.7(3) 12_547
C11 N2 C1 C2 173.9(3) .
Co1 N2 C1 C2 -12.5(6) 12_547
C6 N1 C1 N2 0.8(4) .
Co1 N1 C1 N2 -159.1(3) .
C6 N1 C1 C2 -174.0(3) .
Co1 N1 C1 C2 26.0(6) .
N2 C1 C2 C3 43.5(5) .
N1 C1 C2 C3 -142.2(4) .
N2 C1 C2 C4 -134.1(4) .
N1 C1 C2 C4 40.2(5) .
C3 C2 C4 C5 -1.9(6) .
C1 C2 C4 C5 175.8(4) .
C5 C9 C10 C3 -0.9(8) .
C8 C9 C10 C3 178.4(5) .
C2 C4 C5 C9 0.0(7) .
C10 C9 C5 C4 1.4(8) .
C8 C9 C5 C4 -177.9(5) .
C4 C2 C3 C10 2.3(6) .
C1 C2 C3 C10 -175.3(4) .
C9 C10 C3 C2 -1.0(7) .
O4 C12 O9 Co2 -162.2(3) .
C11 C12 O9 Co2 18.6(6) .
O2 Co2 O9 C12 149.0(4) 16_647
O2 Co2 O9 C12 -31.0(4) .
O9 Co2 O9 C12 -148(23) 16_647
O8 Co2 O9 C12 -118.7(4) .
O8 Co2 O9 C12 61.3(4) 16_647
