#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200809.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_7200809
loop_
_publ_author_name
'Su, Zhi'
'Bai, Zheng-Shuai'
'Xu, Jing'
'Okamura, Taka-aki'
'Liu, Guang-Xiang'
'Chu, Qian'
'Wang, Xiao-Feng'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Synthesis, structure and property of cobalt(II) complexes with
 3,5-di(1H-imidazol-1-yl)benzoic acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              873
_journal_paper_doi               10.1039/b822394g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C13 H13 Cl Co N4 O8'
_chemical_formula_sum            'C13 H13 Cl Co N4 O8'
_chemical_formula_weight         447.65
_chemical_name_common            (Co(H2O)2(G1))(ClO4)
_chemical_name_systematic
;
[Co(H2O)2(G1)](ClO4)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 103.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.485(9)
_cell_length_b                   7.084(3)
_cell_length_c                   12.134(7)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1629.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7668
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0339
_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)+(0.0472P)²+2.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3305
_reflns_number_total             3477
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b822394g.txt
_cod_data_source_block           2
_cod_original_cell_volume        1629.7(13)
_cod_database_code               7200809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.283829(19) 0.85665(6) 0.13723(3) 0.01516(12) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.29486(19) 1.0000 0.0287(3) Uani 1 2 d S . .
Cl2 Cl 0.5094(4) 0.1285(3) 0.5149(7) 0.0341(10) Uani 0.50 1 d P . .
O1 O 0.31221(11) 0.8352(4) 0.98236(16) 0.0181(5) Uani 1 1 d . . .
O2 O 0.26042(13) 1.0853(4) 0.8851(2) 0.0245(5) Uani 1 1 d . . .
O3 O 0.18275(13) 0.9498(4) 0.0498(2) 0.0263(6) Uani 1 1 d D . .
H10 H 0.175(2) 1.062(4) 0.028(4) 0.032 Uiso 1 1 d D . .
H11 H 0.1481(15) 0.908(6) 0.067(3) 0.032 Uiso 1 1 d D . .
O4 O 0.32570(14) 1.1451(4) 0.1519(2) 0.0273(6) Uani 1 1 d D . .
H12 H 0.324(2) 1.185(6) 0.087(2) 0.033 Uiso 1 1 d D . .
H13 H 0.3650(14) 1.175(7) 0.184(4) 0.033 Uiso 1 1 d D . .
O11 O 0.5456(3) 0.1878(9) 0.9513(6) 0.106(2) Uani 1 1 d U . .
O12 O 0.4579(3) 0.4077(13) 0.9214(6) 0.168(3) Uani 1 1 d U . .
O21 O 0.4456(5) 0.2407(15) 0.5007(8) 0.042(2) Uani 0.50 1 d PU . .
O22 O 0.4885(5) -0.0613(10) 0.4734(7) 0.051(2) Uani 0.50 1 d PU . .
O23 O 0.5536(7) 0.205(2) 0.4495(12) 0.078(4) Uani 0.50 1 d PU . .
O24 O 0.5416(7) 0.1208(19) 0.6296(9) 0.108(4) Uani 0.50 1 d PU . .
N11 N 0.27988(12) 0.8548(5) 0.48383(19) 0.0181(5) Uani 1 1 d . . .
N12 N 0.25927(13) 0.8785(5) 0.2969(2) 0.0203(6) Uani 1 1 d . . .
N31 N 0.49964(15) 0.7102(4) 0.7487(2) 0.0175(6) Uani 1 1 d . . .
N32 N 0.61536(14) 0.7392(4) 0.7961(2) 0.0187(6) Uani 1 1 d . . .
C1 C 0.31913(15) 0.8417(6) 0.5988(2) 0.0175(6) Uani 1 1 d . . .
C2 C 0.38813(18) 0.7729(5) 0.6191(3) 0.0203(7) Uani 1 1 d . . .
H1 H 0.4076 0.7320 0.5583 0.024 Uiso 1 1 calc R . .
C3 C 0.42759(17) 0.7657(5) 0.7298(3) 0.0168(6) Uani 1 1 d . . .
C4 C 0.39849(16) 0.8160(5) 0.8200(2) 0.0172(7) Uani 1 1 d . . .
H2 H 0.4254 0.8050 0.8957 0.021 Uiso 1 1 calc R . .
C5 C 0.32931(15) 0.8827(5) 0.7981(2) 0.0160(7) Uani 1 1 d . . .
C6 C 0.28993(16) 0.8991(5) 0.6870(2) 0.0183(7) Uani 1 1 d . . .
H3 H 0.2435 0.9492 0.6719 0.022 Uiso 1 1 calc R . .
C11 C 0.30865(16) 0.8826(6) 0.3929(2) 0.0238(8) Uani 1 1 d . . .
H4 H 0.3575 0.9023 0.3975 0.029 Uiso 1 1 calc R . .
C12 C 0.19627(15) 0.8512(6) 0.3285(2) 0.0200(6) Uani 1 1 d . . .
H5 H 0.1513 0.8438 0.2775 0.024 Uiso 1 1 calc R . .
C13 C 0.20768(16) 0.8364(6) 0.4427(2) 0.0201(7) Uani 1 1 d . . .
H6 H 0.1732 0.8174 0.4857 0.024 Uiso 1 1 calc R . .
C31 C 0.55508(16) 0.8104(5) 0.8072(3) 0.0196(7) Uani 1 1 d . . .
H7 H 0.5510 0.9191 0.8511 0.024 Uiso 1 1 calc R . .
C32 C 0.59753(18) 0.5826(6) 0.7272(3) 0.0251(8) Uani 1 1 d . . .
H8 H 0.6303 0.5001 0.7047 0.030 Uiso 1 1 calc R . .
C33 C 0.52657(19) 0.5643(6) 0.6967(3) 0.0256(8) Uani 1 1 d . . .
H9 H 0.5006 0.4699 0.6491 0.031 Uiso 1 1 calc R . .
C51 C 0.29796(15) 0.9418(5) 0.8950(2) 0.0151(6) 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
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
O1 Co1 O2 90.17(10) 1_554 4_546 ?
O1 Co1 N12 177.80(9) 1_554 . ?
O2 Co1 N12 90.73(12) 4_546 . ?
O1 Co1 N32 84.28(10) 1_554 2_656 ?
O2 Co1 N32 90.40(11) 4_546 2_656 ?
N12 Co1 N32 93.71(11) . 2_656 ?
O1 Co1 O3 88.89(10) 1_554 . ?
O2 Co1 O3 85.04(11) 4_546 . ?
N12 Co1 O3 93.19(11) . . ?
N32 Co1 O3 171.78(11) 2_656 . ?
O1 Co1 O4 88.29(11) 1_554 . ?
O2 Co1 O4 176.74(11) 4_546 . ?
N12 Co1 O4 90.91(12) . . ?
N32 Co1 O4 92.30(11) 2_656 . ?
O3 Co1 O4 92.06(11) . . ?
O12 Cl1 O12 108.2(9) 2_657 . ?
O12 Cl1 O11 105.9(3) 2_657 . ?
O12 Cl1 O11 111.1(4) . . ?
O12 Cl1 O11 111.1(4) 2_657 2_657 ?
O12 Cl1 O11 105.9(4) . 2_657 ?
O11 Cl1 O11 114.3(5) . 2_657 ?
O24 Cl2 O23 112.8(9) . . ?
O24 Cl2 O21 108.4(9) . . ?
O23 Cl2 O21 110.0(6) . . ?
O24 Cl2 O22 109.5(7) . . ?
O23 Cl2 O22 108.5(10) . . ?
O21 Cl2 O22 107.5(7) . . ?
C51 O1 Co1 130.7(2) . 1_556 ?
C51 O2 Co1 167.8(2) . 4_556 ?
Co1 O3 H10 122(3) . . ?
Co1 O3 H11 120(3) . . ?
H10 O3 H11 109(4) . . ?
Co1 O4 H12 108(3) . . ?
Co1 O4 H13 126(4) . . ?
H12 O4 H13 102(4) . . ?
C11 N11 C13 107.2(2) . . ?
C11 N11 C1 124.9(2) . . ?
C13 N11 C1 127.9(2) . . ?
C11 N12 C12 105.7(2) . . ?
C11 N12 Co1 122.4(2) . . ?
C12 N12 Co1 130.52(19) . . ?
C31 N31 C33 107.0(3) . . ?
C31 N31 C3 125.4(3) . . ?
C33 N31 C3 126.8(3) . . ?
C31 N32 C32 105.3(3) . . ?
C31 N32 Co1 125.7(2) . 2_656 ?
C32 N32 Co1 128.9(2) . 2_656 ?
C6 C1 C2 121.1(3) . . ?
C6 C1 N11 120.8(3) . . ?
C2 C1 N11 118.1(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H1 120.7 . . ?
C1 C2 H1 120.7 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 N31 118.2(3) . . ?
C4 C3 N31 120.7(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H2 120.4 . . ?
C5 C4 H2 120.4 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C51 120.0(3) . . ?
C4 C5 C51 119.6(3) . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H3 120.3 . . ?
C5 C6 H3 120.3 . . ?
N12 C11 N11 110.9(3) . . ?
N12 C11 H4 124.6 . . ?
N11 C11 H4 124.6 . . ?
C13 C12 N12 110.3(3) . . ?
C13 C12 H5 124.8 . . ?
N12 C12 H5 124.8 . . ?
C12 C13 N11 105.9(3) . . ?
C12 C13 H6 127.0 . . ?
N11 C13 H6 127.0 . . ?
N32 C31 N31 111.7(3) . . ?
N32 C31 H7 124.1 . . ?
N31 C31 H7 124.1 . . ?
C33 C32 N32 109.9(3) . . ?
C33 C32 H8 125.1 . . ?
N32 C32 H8 125.1 . . ?
C32 C33 N31 106.1(3) . . ?
C32 C33 H9 127.0 . . ?
N31 C33 H9 127.0 . . ?
O2 C51 O1 125.0(3) . . ?
O2 C51 C5 119.3(3) . . ?
O1 C51 C5 115.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.083(2) 1_554 ?
Co1 O2 2.099(3) 4_546 ?
Co1 N12 2.106(3) . ?
Co1 N32 2.115(3) 2_656 ?
Co1 O3 2.116(3) . ?
Co1 O4 2.192(3) . ?
Cl1 O12 1.364(5) 2_657 ?
Cl1 O12 1.364(5) . ?
Cl1 O11 1.399(4) . ?
Cl1 O11 1.399(4) 2_657 ?
Cl2 Cl2 0.452(8) 2_656 ?
Cl2 O24 1.390(12) . ?
Cl2 O23 1.406(15) . ?
Cl2 O21 1.451(11) . ?
Cl2 O22 1.461(7) . ?
O1 C51 1.280(4) . ?
O1 Co1 2.083(2) 1_556 ?
O2 C51 1.242(4) . ?
O2 Co1 2.099(3) 4_556 ?
O3 H10 0.84(2) . ?
O3 H11 0.80(2) . ?
O4 H12 0.83(2) . ?
O4 H13 0.80(2) . ?
N11 C11 1.362(4) . ?
N11 C13 1.386(4) . ?
N11 C1 1.431(4) . ?
N12 C11 1.329(4) . ?
N12 C12 1.381(4) . ?
N31 C31 1.350(4) . ?
N31 C33 1.376(4) . ?
N31 C3 1.425(4) . ?
N32 C31 1.314(4) . ?
N32 C32 1.384(5) . ?
N32 Co1 2.115(3) 2_656 ?
C1 C6 1.383(4) . ?
C1 C2 1.397(5) . ?
C2 C3 1.386(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.395(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C51 1.503(4) . ?
C6 H3 0.9500 . ?
C11 H4 0.9500 . ?
C12 C13 1.356(4) . ?
C12 H5 0.9500 . ?
C13 H6 0.9500 . ?
C31 H7 0.9500 . ?
C32 C33 1.353(5) . ?
C32 H8 0.9500 . ?
C33 H9 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 N12 C11 112.2(4) 4_546 . . . ?
N32 Co1 N12 C11 21.8(4) 2_656 . . . ?
O3 Co1 N12 C11 -162.7(4) . . . . ?
O4 Co1 N12 C11 -70.6(4) . . . . ?
O2 Co1 N12 C12 -52.2(4) 4_546 . . . ?
N32 Co1 N12 C12 -142.6(4) 2_656 . . . ?
O3 Co1 N12 C12 32.9(4) . . . . ?
O4 Co1 N12 C12 125.0(4) . . . . ?
C11 N11 C1 C6 150.0(4) . . . . ?
C13 N11 C1 C6 -32.2(6) . . . . ?
C11 N11 C1 C2 -28.8(6) . . . . ?
C13 N11 C1 C2 149.1(4) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
N11 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 3.4(6) . . . . ?
C1 C2 C3 N31 -174.9(3) . . . . ?
C31 N31 C3 C2 125.3(4) . . . . ?
C33 N31 C3 C2 -43.3(5) . . . . ?
C31 N31 C3 C4 -53.0(5) . . . . ?
C33 N31 C3 C4 138.5(4) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
N31 C3 C4 C5 175.4(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C51 -178.5(3) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
N11 C1 C6 C5 179.4(3) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C51 C5 C6 C1 -179.1(3) . . . . ?
C12 N12 C11 N11 1.4(5) . . . . ?
Co1 N12 C11 N11 -166.4(3) . . . . ?
C13 N11 C11 N12 -1.5(5) . . . . ?
C1 N11 C11 N12 176.7(4) . . . . ?
C11 N12 C12 C13 -0.8(5) . . . . ?
Co1 N12 C12 C13 165.6(3) . . . . ?
N12 C12 C13 N11 -0.1(5) . . . . ?
C11 N11 C13 C12 0.9(5) . . . . ?
C1 N11 C13 C12 -177.2(4) . . . . ?
C32 N32 C31 N31 -0.7(4) . . . . ?
Co1 N32 C31 N31 175.8(2) 2_656 . . . ?
C33 N31 C31 N32 0.2(4) . . . . ?
C3 N31 C31 N32 -170.3(3) . . . . ?
C31 N32 C32 C33 1.0(4) . . . . ?
Co1 N32 C32 C33 -175.3(3) 2_656 . . . ?
N32 C32 C33 N31 -0.9(5) . . . . ?
C31 N31 C33 C32 0.4(4) . . . . ?
C3 N31 C33 C32 170.7(3) . . . . ?
Co1 O2 C51 O1 122.1(10) 4_556 . . . ?
Co1 O2 C51 C5 -58.8(12) 4_556 . . . ?
Co1 O1 C51 O2 -2.1(5) 1_556 . . . ?
Co1 O1 C51 C5 178.76(19) 1_556 . . . ?
C6 C5 C51 O2 -39.0(5) . . . . ?
C4 C5 C51 O2 139.4(3) . . . . ?
C6 C5 C51 O1 140.2(3) . . . . ?
C4 C5 C51 O1 -41.4(4) . . . . ?
