#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180455 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212457.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_7212457
loop_
_publ_author_name
'Chen, Shui-Sheng'
'Bai, Zheng-Shuai'
'Fan, Jian'
'Lv, Gao-Chao'
'Su, Zhi'
'Chen, Man-Sheng'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis and characterization of metal complexes with a mixed
 4-imidazole-containing ligand and a variety of multi-carboxylic acids
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3091
_journal_paper_doi               10.1039/c000373e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C22 H20 Co N4 O5'
_chemical_formula_sum            'C22 H20 Co N4 O5'
_chemical_formula_weight         479.35
_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                110.143(7)
_cell_angle_beta                 102.356(7)
_cell_angle_gamma                109.812(7)
_cell_formula_units_Z            2
_cell_length_a                   10.654(5)
_cell_length_b                   10.711(5)
_cell_length_c                   11.681(5)
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.24
_cell_volume                     1091.7(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5664
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0402
_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)+(0.0239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3295
_reflns_number_total             3966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000373e.txt
_cod_data_source_block           5
_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.

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               7212457
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 0.72817(4) 0.25781(3) 0.83296(3) 0.02292(11) Uani 1 1 d .
C1 C 0.5527(3) -0.4637(3) 0.6315(3) 0.0352(7) Uani 1 1 d .
H1 H 0.5877 -0.4401 0.7201 0.042 Uiso 1 1 calc R
C2 C 0.5668(3) -0.3502(3) 0.5949(3) 0.0296(6) Uani 1 1 d .
C3 C 0.5125(3) -0.3902(3) 0.4619(3) 0.0350(7) Uani 1 1 d .
H3 H 0.5204 -0.3163 0.4353 0.042 Uiso 1 1 calc R
C4 C 0.6376(3) -0.1931(3) 0.6907(2) 0.0284(6) Uani 1 1 d .
C5 C 0.6246(3) -0.0754(2) 0.6811(2) 0.0301(6) Uani 1 1 d .
H5 H 0.5627 -0.0809 0.6081 0.036 Uiso 1 1 calc R
C6 C 0.7839(3) 0.0132(3) 0.8724(3) 0.0372(7) Uani 1 1 d .
H6 H 0.8530 0.0782 0.9566 0.045 Uiso 1 1 calc R
C7 C 0.0329(3) 0.1057(3) 0.6247(2) 0.0275(6) Uani 1 1 d .
H7 H 0.0542 0.1765 0.7086 0.033 Uiso 1 1 calc R
C8 C 0.1418(3) 0.0789(2) 0.5915(2) 0.0239(6) Uani 1 1 d .
C9 C 0.1067(3) -0.0285(3) 0.4655(2) 0.0277(6) Uani 1 1 d .
H9 H 0.1783 -0.0485 0.4419 0.033 Uiso 1 1 calc R
C10 C 0.2902(3) 0.1562(3) 0.6844(2) 0.0250(6) Uani 1 1 d .
C11 C 0.4050(3) 0.1291(3) 0.6816(2) 0.0282(6) Uani 1 1 d .
H11 H 0.4029 0.0493 0.6143 0.034 Uiso 1 1 calc R
C12 C 0.4814(3) 0.3259(3) 0.8598(3) 0.0380(7) Uani 1 1 d .
H12 H 0.5405 0.4096 0.9401 0.046 Uiso 1 1 calc R
C13 C 0.8824(3) 0.6236(3) 0.5953(3) 0.0432(8) Uani 1 1 d .
H13 H 0.7892 0.5787 0.5341 0.052 Uiso 1 1 calc R
C14 C 0.9601(4) 0.7759(4) 0.6528(3) 0.0547(9) Uani 1 1 d .
H14 H 0.9190 0.8331 0.6318 0.066 Uiso 1 1 calc R
C15 C 1.0989(4) 0.8429(3) 0.7417(3) 0.0540(10) Uani 1 1 d .
H15 H 1.1524 0.9459 0.7818 0.065 Uiso 1 1 calc R
C16 C 1.1577(4) 0.7567(3) 0.7706(3) 0.0436(8) Uani 1 1 d .
H16 H 1.2524 0.8026 0.8293 0.052 Uiso 1 1 calc R
C17 C 1.0803(3) 0.6025(3) 0.7149(2) 0.0320(7) Uani 1 1 d .
C18 C 0.9387(3) 0.5353(3) 0.6257(2) 0.0315(7) Uani 1 1 d .
C19 C 0.8442(3) 0.3700(3) 0.5617(3) 0.0360(7) Uani 1 1 d .
H19A H 0.8994 0.3195 0.5307 0.043 Uiso 1 1 calc R
H19B H 0.7646 0.3444 0.4853 0.043 Uiso 1 1 calc R
C20 C 0.7835(3) 0.3106(3) 0.6480(3) 0.0303(6) Uani 1 1 d .
C21 C 1.1511(3) 0.5151(3) 0.7523(2) 0.0345(7) Uani 1 1 d .
H21A H 1.2413 0.5420 0.7387 0.041 Uiso 1 1 calc R
H21B H 1.0901 0.4102 0.6930 0.041 Uiso 1 1 calc R
C22 C 1.1817(3) 0.5359(3) 0.8919(2) 0.0269(6) Uani 1 1 d .
N1 N 0.7403(3) -0.1344(2) 0.8142(2) 0.0372(6) Uani 1 1 d .
H1A H 0.7708 -0.1835 0.8478 0.045 Uiso 1 1 calc R
N2 N 0.7166(2) 0.0540(2) 0.7952(2) 0.0294(5) Uani 1 1 d .
N3 N 0.3418(2) 0.2834(2) 0.8002(2) 0.0355(6) Uani 1 1 d .
H3A H 0.2929 0.3276 0.8289 0.043 Uiso 1 1 calc R
N4 N 0.5251(2) 0.2356(2) 0.7917(2) 0.0293(5) Uani 1 1 d .
O1 O 1.18240(19) 0.64905(18) 0.97402(16) 0.0325(4) Uani 1 1 d .
O2 O 1.2120(2) 0.44362(18) 0.91880(16) 0.0340(5) Uani 1 1 d .
O3 O 0.8468(2) 0.38850(19) 0.77217(17) 0.0379(5) Uani 1 1 d .
O4 O 0.6766(2) 0.18754(18) 0.59873(18) 0.0363(5) Uani 1 1 d .
O1W O 0.1378(3) 0.2986(3) 0.0821(3) 0.0555(7) Uani 1 1 d .
H1W H 0.154(4) 0.332(4) 0.033(4) 0.096(17) Uiso 1 1 d .
H2W H 0.116(4) 0.354(4) 0.129(4) 0.087(16) 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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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 O3 107.72(8) 2_767 .
O1 Co1 N4 105.80(8) 2_767 .
O3 Co1 N4 113.84(9) . .
O1 Co1 N2 97.87(8) 2_767 .
O3 Co1 N2 121.94(9) . .
N4 Co1 N2 107.43(9) . .
C3 C1 C2 120.7(2) 2_646 .
C3 C1 H1 119.6 2_646 .
C2 C1 H1 119.6 . .
C3 C2 C1 117.8(2) . .
C3 C2 C4 119.7(2) . .
C1 C2 C4 122.6(2) . .
C1 C3 C2 121.5(2) 2_646 .
C1 C3 H3 119.2 2_646 .
C2 C3 H3 119.2 . .
C5 C4 N1 105.3(2) . .
C5 C4 C2 130.3(2) . .
N1 C4 C2 124.4(2) . .
C4 C5 N2 110.2(2) . .
C4 C5 H5 124.9 . .
N2 C5 H5 124.9 . .
N2 C6 N1 111.4(2) . .
N2 C6 H6 124.3 . .
N1 C6 H6 124.3 . .
C9 C7 C8 120.7(2) 2_556 .
C9 C7 H7 119.7 2_556 .
C8 C7 H7 119.7 . .
C7 C8 C9 118.5(2) . .
C7 C8 C10 122.5(2) . .
C9 C8 C10 119.1(2) . .
C7 C9 C8 120.8(2) 2_556 .
C7 C9 H9 119.6 2_556 .
C8 C9 H9 119.6 . .
C11 C10 N3 104.9(2) . .
C11 C10 C8 131.8(2) . .
N3 C10 C8 123.3(2) . .
C10 C11 N4 110.7(2) . .
C10 C11 H11 124.6 . .
N4 C11 H11 124.6 . .
N4 C12 N3 112.0(2) . .
N4 C12 H12 124.0 . .
N3 C12 H12 124.0 . .
C14 C13 C18 122.0(3) . .
C14 C13 H13 119.0 . .
C18 C13 H13 119.0 . .
C13 C14 C15 119.4(3) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 119.4(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 122.1(3) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C16 C17 C18 118.1(3) . .
C16 C17 C21 119.2(3) . .
C18 C17 C21 122.7(2) . .
C13 C18 C17 119.0(3) . .
C13 C18 C19 118.4(3) . .
C17 C18 C19 122.6(3) . .
C18 C19 C20 115.7(2) . .
C18 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
O4 C20 O3 121.2(2) . .
O4 C20 C19 120.7(2) . .
O3 C20 C19 118.1(2) . .
C17 C21 C22 116.0(2) . .
C17 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
C17 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
O2 C22 O1 124.7(2) . .
O2 C22 C21 117.6(2) . .
O1 C22 C21 117.6(2) . .
C6 N1 C4 107.7(2) . .
C6 N1 H1A 126.2 . .
C4 N1 H1A 126.2 . .
C6 N2 C5 105.5(2) . .
C6 N2 Co1 129.27(17) . .
C5 N2 Co1 125.14(18) . .
C12 N3 C10 107.6(2) . .
C12 N3 H3A 126.2 . .
C10 N3 H3A 126.2 . .
C12 N4 C11 104.8(2) . .
C12 N4 Co1 127.42(18) . .
C11 N4 Co1 127.60(17) . .
C22 O1 Co1 127.81(17) . 2_767
C20 O3 Co1 100.75(16) . .
H1W O1W H2W 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9682(19) 2_767
Co1 O3 1.9828(18) .
Co1 N4 2.024(2) .
Co1 N2 2.026(2) .
C1 C3 1.373(3) 2_646
C1 C2 1.394(3) .
C1 H1 0.9300 .
C2 C3 1.386(4) .
C2 C4 1.461(3) .
C3 C1 1.373(3) 2_646
C3 H3 0.9300 .
C4 C5 1.353(3) .
C4 N1 1.380(3) .
C5 N2 1.381(3) .
C5 H5 0.9300 .
C6 N2 1.313(3) .
C6 N1 1.343(3) .
C6 H6 0.9300 .
C7 C9 1.379(3) 2_556
C7 C8 1.386(3) .
C7 H7 0.9300 .
C8 C9 1.391(3) .
C8 C10 1.457(3) .
C9 C7 1.379(3) 2_556
C9 H9 0.9300 .
C10 C11 1.354(4) .
C10 N3 1.376(3) .
C11 N4 1.374(3) .
C11 H11 0.9300 .
C12 N4 1.311(3) .
C12 N3 1.336(3) .
C12 H12 0.9300 .
C13 C14 1.374(4) .
C13 C18 1.380(4) .
C13 H13 0.9300 .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 C16 1.370(4) .
C15 H15 0.9300 .
C16 C17 1.392(4) .
C16 H16 0.9300 .
C17 C18 1.398(4) .
C17 C21 1.502(4) .
C18 C19 1.505(3) .
C19 C20 1.510(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O4 1.243(3) .
C20 O3 1.273(3) .
C21 C22 1.512(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O2 1.252(3) .
C22 O1 1.257(3) .
N1 H1A 0.8600 .
N3 H3A 0.8600 .
O1 Co1 1.9682(19) 2_767
O1W H1W 0.80(4) .
O1W H2W 0.80(4) .
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
C3 C1 C2 C3 0.3(5) 2_646 .
C3 C1 C2 C4 -178.9(3) 2_646 .
C1 C2 C3 C1 -0.3(5) . 2_646
C4 C2 C3 C1 178.9(3) . 2_646
C3 C2 C4 C5 23.5(5) . .
C1 C2 C4 C5 -157.4(3) . .
C3 C2 C4 N1 -154.1(3) . .
C1 C2 C4 N1 25.0(4) . .
N1 C4 C5 N2 0.0(3) . .
C2 C4 C5 N2 -177.9(3) . .
C9 C7 C8 C9 -0.5(4) 2_556 .
C9 C7 C8 C10 -179.0(2) 2_556 .
C7 C8 C9 C7 0.5(4) . 2_556
C10 C8 C9 C7 179.0(2) . 2_556
C7 C8 C10 C11 166.0(3) . .
C9 C8 C10 C11 -12.4(4) . .
C7 C8 C10 N3 -15.3(4) . .
C9 C8 C10 N3 166.2(2) . .
N3 C10 C11 N4 -0.1(3) . .
C8 C10 C11 N4 178.8(2) . .
C18 C13 C14 C15 1.2(4) . .
C13 C14 C15 C16 0.4(5) . .
C14 C15 C16 C17 -1.4(5) . .
C15 C16 C17 C18 0.7(4) . .
C15 C16 C17 C21 -179.3(3) . .
C14 C13 C18 C17 -1.8(4) . .
C14 C13 C18 C19 177.8(2) . .
C16 C17 C18 C13 0.9(4) . .
C21 C17 C18 C13 -179.1(2) . .
C16 C17 C18 C19 -178.7(2) . .
C21 C17 C18 C19 1.3(4) . .
C13 C18 C19 C20 -103.7(3) . .
C17 C18 C19 C20 75.9(3) . .
C18 C19 C20 O4 160.5(3) . .
C18 C19 C20 O3 -20.9(4) . .
C16 C17 C21 C22 69.0(3) . .
C18 C17 C21 C22 -111.0(3) . .
C17 C21 C22 O2 165.3(2) . .
C17 C21 C22 O1 -18.4(4) . .
N2 C6 N1 C4 0.0(3) . .
C5 C4 N1 C6 -0.1(3) . .
C2 C4 N1 C6 178.1(2) . .
N1 C6 N2 C5 0.0(3) . .
N1 C6 N2 Co1 175.85(17) . .
C4 C5 N2 C6 0.0(3) . .
C4 C5 N2 Co1 -176.11(17) . .
O1 Co1 N2 C6 -16.4(3) 2_767 .
O3 Co1 N2 C6 100.2(3) . .
N4 Co1 N2 C6 -125.8(2) . .
O1 Co1 N2 C5 158.7(2) 2_767 .
O3 Co1 N2 C5 -84.7(2) . .
N4 Co1 N2 C5 49.3(2) . .
N4 C12 N3 C10 -0.1(3) . .
C11 C10 N3 C12 0.1(3) . .
C8 C10 N3 C12 -178.9(2) . .
N3 C12 N4 C11 0.1(3) . .
N3 C12 N4 Co1 175.72(17) . .
C10 C11 N4 C12 0.0(3) . .
C10 C11 N4 Co1 -175.64(17) . .
O1 Co1 N4 C12 34.5(2) 2_767 .
O3 Co1 N4 C12 -83.6(2) . .
N2 Co1 N4 C12 138.3(2) . .
O1 Co1 N4 C11 -150.8(2) 2_767 .
O3 Co1 N4 C11 91.1(2) . .
N2 Co1 N4 C11 -47.0(2) . .
O2 C22 O1 Co1 15.9(4) . 2_767
C21 C22 O1 Co1 -160.03(18) . 2_767
O4 C20 O3 Co1 0.1(3) . .
C19 C20 O3 Co1 -178.4(2) . .
O1 Co1 O3 C20 175.52(16) 2_767 .
N4 Co1 O3 C20 -67.51(18) . .
N2 Co1 O3 C20 63.89(19) . .
