#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:39:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179929 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/24/7022485.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_7022485
loop_
_publ_author_name
'Xiong, Zhi-Fang'
'Gao, Rui-Min'
'Xie, Zheng-Kun'
'Guo, Bei-Bei'
'Li, Li'
'Zhu, Yan-Yan'
'Li, Gang'
_publ_section_title
;
 Assembly of a series of MOFs based on the 2-(m-methoxyphenyl)imidazole
 dicarboxylate ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4613
_journal_page_last               4624
_journal_paper_doi               10.1039/c2dt32727a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Co N2 O7'
_chemical_formula_weight         353.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.930(2)
_cell_angle_beta                 97.192(2)
_cell_angle_gamma                102.019(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0394(14)
_cell_length_b                   8.8500(15)
_cell_length_c                   9.4594(16)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.862
_cell_measurement_theta_min      2.355
_cell_volume                     652.47(19)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8956
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.7733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0376
_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)+(0.0499P)²+0.7256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2571
_reflns_number_total             3201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32727a.txt
_cod_data_source_block           a6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7022485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.5000 0.01277(13) Uani 1 2 d S
Co2 Co 1.0000 0.0000 0.0000 0.01507(13) Uani 1 2 d S
O1 O 1.1679(2) 0.3411(2) 0.71182(19) 0.0195(4) Uani 1 1 d .
O3 O 0.3325(2) -0.2654(2) 0.13008(19) 0.0165(4) Uani 1 1 d .
O2 O 0.3515(2) -0.1673(2) 0.35161(19) 0.0175(4) Uani 1 1 d .
N1 N 0.8298(3) 0.0291(2) 0.1509(2) 0.0134(4) Uani 1 1 d .
C11 C 0.4130(3) -0.1781(3) 0.2373(3) 0.0139(5) Uani 1 1 d .
C3 C 1.0354(3) 0.3206(3) 0.2728(3) 0.0169(5) Uani 1 1 d .
H3 H 1.0060 0.3135 0.1743 0.020 Uiso 1 1 calc R
C9 C 0.6795(3) -0.0748(3) 0.1123(3) 0.0131(5) Uani 1 1 d .
C10 C 0.5844(3) -0.0862(3) 0.2248(2) 0.0123(5) Uani 1 1 d .
C5 C 0.9997(3) 0.2174(3) 0.5045(3) 0.0142(5) Uani 1 1 d .
H5 H 0.9460 0.1429 0.5617 0.017 Uiso 1 1 calc R
C6 C 1.1276(3) 0.3414(3) 0.5659(3) 0.0150(5) Uani 1 1 d .
C8 C 0.8195(3) 0.0802(3) 0.2849(3) 0.0130(5) Uani 1 1 d .
C4 C 0.9534(3) 0.2063(3) 0.3573(3) 0.0139(5) Uani 1 1 d .
C1 C 1.2072(3) 0.4556(3) 0.4828(3) 0.0180(5) Uani 1 1 d .
H1 H 1.2907 0.5387 0.5245 0.022 Uiso 1 1 calc R
C7 C 1.3000(4) 0.4648(3) 0.7788(3) 0.0245(6) Uani 1 1 d .
H7A H 1.4059 0.4622 0.7429 0.037 Uiso 1 1 calc R
H7B H 1.3138 0.4533 0.8801 0.037 Uiso 1 1 calc R
H7C H 1.2687 0.5619 0.7583 0.037 Uiso 1 1 calc R
C2 C 1.1592(3) 0.4431(3) 0.3356(3) 0.0190(5) Uani 1 1 d .
H2 H 1.2116 0.5186 0.2788 0.023 Uiso 1 1 calc R
O5 O 0.7556(2) -0.1114(2) -0.11427(18) 0.0161(4) Uani 1 1 d .
O4 O 0.5019(2) -0.2426(2) -0.0712(2) 0.0189(4) Uani 1 1 d .
O7 O 0.9850(2) 0.2104(2) -0.0862(2) 0.0203(4) Uani 1 1 d .
H7 H 0.8840 0.2140 -0.1083 0.030 Uiso 1 1 calc R
O6 O 0.6094(3) -0.1695(2) 0.60211(19) 0.0217(4) Uani 1 1 d .
H6 H 0.6434 -0.1417 0.6857 0.033 Uiso 1 1 calc R
N2 N 0.6723(3) 0.0119(2) 0.3344(2) 0.0126(4) Uani 1 1 d .
C12 C 0.6446(3) -0.1467(3) -0.0318(3) 0.0141(5) Uani 1 1 d .
H19 H 0.440(5) -0.256(5) 0.008(4) 0.050(12) Uiso 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
O6 Co1 O6 180.0 . 2_656
O6 Co1 O2 89.99(8) . .
O6 Co1 O2 90.01(8) 2_656 .
O6 Co1 O2 90.01(8) . 2_656
O6 Co1 O2 89.99(8) 2_656 2_656
O2 Co1 O2 180.0 . 2_656
O6 Co1 N2 90.91(8) . .
O6 Co1 N2 89.09(8) 2_656 .
O2 Co1 N2 79.81(7) . .
O2 Co1 N2 100.19(7) 2_656 .
O6 Co1 N2 89.09(8) . 2_656
O6 Co1 N2 90.91(8) 2_656 2_656
O2 Co1 N2 100.19(7) . 2_656
O2 Co1 N2 79.81(7) 2_656 2_656
N2 Co1 N2 180.000(1) . 2_656
O7 Co2 O7 180.00(10) . 2_755
O7 Co2 N1 88.17(8) . 2_755
O7 Co2 N1 91.83(8) 2_755 2_755
O7 Co2 N1 91.83(8) . .
O7 Co2 N1 88.17(8) 2_755 .
N1 Co2 N1 180.00(9) 2_755 .
O7 Co2 O5 92.28(7) . .
O7 Co2 O5 87.72(7) 2_755 .
N1 Co2 O5 101.36(7) 2_755 .
N1 Co2 O5 78.64(7) . .
O7 Co2 O5 87.72(7) . 2_755
O7 Co2 O5 92.28(7) 2_755 2_755
N1 Co2 O5 78.64(7) 2_755 2_755
N1 Co2 O5 101.36(7) . 2_755
O5 Co2 O5 180.00(11) . 2_755
C6 O1 C7 117.4(2) . .
C11 O2 Co1 114.71(16) . .
C8 N1 C9 104.8(2) . .
C8 N1 Co2 145.18(17) . .
C9 N1 Co2 107.41(15) . .
O2 C11 O3 123.1(2) . .
O2 C11 C10 118.7(2) . .
O3 C11 C10 118.3(2) . .
C2 C3 C4 120.2(2) . .
N1 C9 C10 108.5(2) . .
N1 C9 C12 119.0(2) . .
C10 C9 C12 132.4(2) . .
N2 C10 C9 109.2(2) . .
N2 C10 C11 120.3(2) . .
C9 C10 C11 130.4(2) . .
C4 C5 C6 119.5(2) . .
O1 C6 C1 123.2(2) . .
O1 C6 C5 115.6(2) . .
C1 C6 C5 121.2(2) . .
N2 C8 N1 113.1(2) . .
N2 C8 C4 126.3(2) . .
N1 C8 C4 120.4(2) . .
C5 C4 C3 119.4(2) . .
C5 C4 C8 122.8(2) . .
C3 C4 C8 117.8(2) . .
C6 C1 C2 118.6(2) . .
C3 C2 C1 121.1(2) . .
C12 O5 Co2 111.46(15) . .
C8 N2 C10 104.33(19) . .
C8 N2 Co1 149.10(17) . .
C10 N2 Co1 106.20(15) . .
O5 C12 O4 121.7(2) . .
O5 C12 C9 118.4(2) . .
O4 C12 C9 119.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.0838(19) .
Co1 O6 2.0838(19) 2_656
Co1 O2 2.0891(18) .
Co1 O2 2.0891(18) 2_656
Co1 N2 2.207(2) .
Co1 N2 2.207(2) 2_656
Co2 O7 2.0648(19) .
Co2 O7 2.0648(19) 2_755
Co2 N1 2.145(2) 2_755
Co2 N1 2.145(2) .
Co2 O5 2.1510(18) .
Co2 O5 2.1510(18) 2_755
O1 C6 1.378(3) .
O1 C7 1.432(3) .
O3 C11 1.283(3) .
O2 C11 1.254(3) .
N1 C8 1.357(3) .
N1 C9 1.362(3) .
C11 C10 1.467(3) .
C3 C2 1.379(4) .
C3 C4 1.405(3) .
C9 C10 1.380(3) .
C9 C12 1.464(3) .
C10 N2 1.364(3) .
C5 C4 1.392(3) .
C5 C6 1.400(4) .
C6 C1 1.390(4) .
C8 N2 1.355(3) .
C8 C4 1.471(3) .
C1 C2 1.393(4) .
O5 C12 1.253(3) .
O4 C12 1.285(3) .
