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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512432.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_1512432
loop_
_publ_author_name
'Xinjiang Caoa'
'Ying Liua'
'Luying Wangb'
'Gang Li'
_publ_section_title
;
 Assembly of five metal-organic frameworks based on
 2-p-methoxyphenyl-1H-imidazole-4,5-dicarboxylate
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              16
_journal_page_last               24
_journal_paper_doi               10.1016/j.ica.2012.05.042
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C24 H22 Co N4 O12'
_chemical_formula_weight         617.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.251(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8803(8)
_cell_length_b                   12.5171(8)
_cell_length_c                   11.0729(9)
_cell_measurement_temperature    291(2)
_cell_volume                     1238.56(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4844
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0330
_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)+(0.0339P)²+0.5010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2152
_reflns_number_total             2521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-16-24-5.cif
_cod_data_source_block           lgco2
_cod_original_cell_volume        1238.55(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1 Co 0.5000 0.0000 0.5000 0.01875(12) Uani 1 2 d S
O1 O 0.29100(15) 0.04353(11) 0.48649(13) 0.0253(3) Uani 1 1 d .
O2 O 0.09246(16) 0.14713(12) 0.37656(15) 0.0342(4) Uani 1 1 d .
N1 N 0.40288(17) 0.07653(13) 0.30439(15) 0.0204(3) Uani 1 1 d .
N2 N 0.33849(18) 0.19654(14) 0.14263(16) 0.0229(4) Uani 1 1 d .
C2 C 0.2784(2) 0.13082(15) 0.29553(18) 0.0204(4) Uani 1 1 d .
C6 C 0.5596(2) 0.08463(16) 0.17683(19) 0.0232(4) Uani 1 1 d .
C1 C 0.2162(2) 0.10562(15) 0.39301(19) 0.0222(4) Uani 1 1 d .
C3 C 0.2362(2) 0.20553(15) 0.19570(19) 0.0222(4) Uani 1 1 d .
C5 C 0.4368(2) 0.11770(15) 0.20876(18) 0.0207(4) Uani 1 1 d .
C10 C 0.7432(2) -0.04733(18) 0.1878(2) 0.0326(5) Uani 1 1 d .
H10 H 0.7865 -0.1142 0.2153 0.039 Uiso 1 1 calc R
C11 C 0.6241(2) -0.01499(17) 0.2144(2) 0.0279(5) Uani 1 1 d .
H11 H 0.5870 -0.0615 0.2584 0.034 Uiso 1 1 calc R
O5 O 0.9135(2) -0.00098(15) 0.08907(19) 0.0523(5) Uani 1 1 d .
C7 C 0.6138(2) 0.15270(19) 0.1073(2) 0.0346(5) Uani 1 1 d .
H7 H 0.5711 0.2198 0.0802 0.042 Uiso 1 1 calc R
C8 C 0.7303(3) 0.1204(2) 0.0791(2) 0.0410(6) Uani 1 1 d .
H8 H 0.7651 0.1656 0.0320 0.049 Uiso 1 1 calc R
C9 C 0.7965(2) 0.02108(19) 0.1201(2) 0.0323(5) Uani 1 1 d .
O3 O 0.02049(18) 0.28328(13) 0.19980(17) 0.0403(4) Uani 1 1 d .
H3 H 0.0446 0.2371 0.2578 0.060 Uiso 1 1 calc R
C4 C 0.1157(2) 0.28545(16) 0.1493(2) 0.0247(4) Uani 1 1 d .
O4 O 0.10921(16) 0.35108(11) 0.06412(14) 0.0301(3) Uani 1 1 d .
O6 O 0.3695(2) 0.35490(15) -0.0200(2) 0.0582(6) Uani 1 1 d D
C12 C 1.0008(3) -0.0935(2) 0.1473(3) 0.0468(7) Uani 1 1 d .
H12A H 0.9412 -0.1563 0.1119 0.070 Uiso 1 1 calc R
H12B H 1.0341 -0.0915 0.2424 0.070 Uiso 1 1 calc R
H12C H 1.0860 -0.0951 0.1269 0.070 Uiso 1 1 calc R
H6A H 0.428(3) 0.364(2) -0.056(3) 0.070 Uiso 1 1 d D
H6B H 0.310(3) 0.403(2) -0.032(3) 0.070 Uiso 1 1 d D
H2 H 0.341(2) 0.2390(19) 0.081(2) 0.033(6) 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'
Co Co 0.3494 0.9721 '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'
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 O1 180.0 3_656 .
O1 Co1 O4 98.15(6) 3_656 2_545
O1 Co1 O4 81.85(6) . 2_545
O1 Co1 O4 81.85(6) 3_656 4_666
O1 Co1 O4 98.15(6) . 4_666
O4 Co1 O4 180.00(9) 2_545 4_666
O1 Co1 N1 100.91(5) 3_656 .
O1 Co1 N1 79.09(5) . .
O4 Co1 N1 96.21(6) 2_545 .
O4 Co1 N1 83.79(6) 4_666 .
O1 Co1 N1 79.09(5) 3_656 3_656
O1 Co1 N1 100.91(5) . 3_656
O4 Co1 N1 83.79(6) 2_545 3_656
O4 Co1 N1 96.21(6) 4_666 3_656
N1 Co1 N1 180.0 . 3_656
C1 O1 Co1 116.11(12) . .
C5 N1 C2 105.74(16) . .
C5 N1 Co1 143.12(13) . .
C2 N1 Co1 106.85(11) . .
C5 N2 C3 108.44(16) . .
C5 N2 H2 127.9(15) . .
C3 N2 H2 123.5(15) . .
C3 C2 N1 110.54(16) . .
C3 C2 C1 130.77(17) . .
N1 C2 C1 118.63(16) . .
C11 C6 C7 118.63(18) . .
C11 C6 C5 120.50(17) . .
C7 C6 C5 120.88(19) . .
O1 C1 O2 124.47(17) . .
O1 C1 C2 116.78(17) . .
O2 C1 C2 118.75(17) . .
C2 C3 N2 105.25(16) . .
C2 C3 C4 131.97(18) . .
N2 C3 C4 122.73(17) . .
N1 C5 N2 110.01(16) . .
N1 C5 C6 126.49(18) . .
N2 C5 C6 123.49(16) . .
C9 C10 C11 119.2(2) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C6 C11 C10 121.58(19) . .
C6 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C9 O5 C12 117.67(18) . .
C8 C7 C6 120.0(2) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
O5 C9 C10 124.8(2) . .
O5 C9 C8 115.46(19) . .
C10 C9 C8 119.78(19) . .
C4 O3 H3 109.5 . .
O4 C4 O3 122.65(18) . .
O4 C4 C3 119.41(18) . .
O3 C4 C3 117.94(18) . .
C4 O4 Co1 134.10(13) . 2
H6A O6 H6B 115(2) . .
O5 C12 H12A 109.5 . .
O5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0784(13) 3_656
Co1 O1 2.0784(13) .
Co1 O4 2.1188(14) 2_545
Co1 O4 2.1188(14) 4_666
Co1 N1 2.1810(15) .
Co1 N1 2.1810(15) 3_656
O1 C1 1.253(2) .
O2 C1 1.268(2) .
N1 C5 1.342(2) .
N1 C2 1.371(2) .
N2 C5 1.359(3) .
N2 C3 1.373(2) .
N2 H2 0.87(2) .
C2 C3 1.370(3) .
C2 C1 1.486(3) .
C6 C11 1.381(3) .
C6 C7 1.399(3) .
C6 C5 1.461(3) .
C3 C4 1.470(3) .
C10 C9 1.382(3) .
C10 C11 1.388(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
O5 C9 1.368(2) .
O5 C12 1.424(3) .
C7 C8 1.375(3) .
C7 H7 0.9300 .
C8 C9 1.388(3) .
C8 H8 0.9300 .
O3 C4 1.283(2) .
O3 H3 0.8200 .
C4 O4 1.232(2) .
O4 Co1 2.1188(14) 2
O6 H6A 0.839(16) .
O6 H6B 0.808(16) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
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
O6 H6A O2 0.839(16) 2.062(16) 2.884(2) 167(3) 4_665
O6 H6B O1 0.808(16) 2.189(19) 2.955(2) 158(3) 2
O3 H3 O2 0.82 1.64 2.460(2) 178.4 .
N2 H2 O6 0.87(2) 1.93(2) 2.781(2) 167(2) .
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
_geom_torsion_site_symmetry_4
O1 Co1 O1 C1 98(100) 3_656 .
O4 Co1 O1 C1 -109.36(14) 2_545 .
O4 Co1 O1 C1 70.64(14) 4_666 .
N1 Co1 O1 C1 -11.37(13) . .
N1 Co1 O1 C1 168.63(13) 3_656 .
O1 Co1 N1 C5 -15.2(2) 3_656 .
O1 Co1 N1 C5 164.8(2) . .
O4 Co1 N1 C5 -114.7(2) 2_545 .
O4 Co1 N1 C5 65.3(2) 4_666 .
N1 Co1 N1 C5 150(41) 3_656 .
O1 Co1 N1 C2 -166.35(12) 3_656 .
O1 Co1 N1 C2 13.65(12) . .
O4 Co1 N1 C2 94.08(12) 2_545 .
O4 Co1 N1 C2 -85.92(12) 4_666 .
N1 Co1 N1 C2 -1(41) 3_656 .
C5 N1 C2 C3 -0.4(2) . .
Co1 N1 C2 C3 162.12(13) . .
C5 N1 C2 C1 -177.82(17) . .
Co1 N1 C2 C1 -15.3(2) . .
Co1 O1 C1 O2 -173.91(15) . .
Co1 O1 C1 C2 6.4(2) . .
C3 C2 C1 O1 -169.7(2) . .
N1 C2 C1 O1 7.1(3) . .
C3 C2 C1 O2 10.6(3) . .
N1 C2 C1 O2 -172.56(17) . .
N1 C2 C3 N2 -0.2(2) . .
C1 C2 C3 N2 176.82(19) . .
N1 C2 C3 C4 -177.6(2) . .
C1 C2 C3 C4 -0.6(4) . .
C5 N2 C3 C2 0.7(2) . .
C5 N2 C3 C4 178.43(18) . .
C2 N1 C5 N2 0.8(2) . .
Co1 N1 C5 N2 -150.52(17) . .
C2 N1 C5 C6 -178.87(18) . .
Co1 N1 C5 C6 29.8(3) . .
C3 N2 C5 N1 -1.0(2) . .
C3 N2 C5 C6 178.73(18) . .
C11 C6 C5 N1 20.9(3) . .
C7 C6 C5 N1 -159.4(2) . .
C11 C6 C5 N2 -158.75(19) . .
C7 C6 C5 N2 21.0(3) . .
C7 C6 C11 C10 1.8(3) . .
C5 C6 C11 C10 -178.51(19) . .
C9 C10 C11 C6 -1.2(3) . .
C11 C6 C7 C8 -0.8(3) . .
C5 C6 C7 C8 179.5(2) . .
C6 C7 C8 C9 -0.7(4) . .
C12 O5 C9 C10 -9.8(4) . .
C12 O5 C9 C8 169.9(2) . .
C11 C10 C9 O5 179.4(2) . .
C11 C10 C9 C8 -0.3(3) . .
C7 C8 C9 O5 -178.5(2) . .
C7 C8 C9 C10 1.3(4) . .
C2 C3 C4 O4 173.3(2) . .
N2 C3 C4 O4 -3.8(3) . .
C2 C3 C4 O3 -7.0(3) . .
N2 C3 C4 O3 175.95(19) . .
O3 C4 O4 Co1 18.3(3) . 2
C3 C4 O4 Co1 -161.98(14) . 2
