#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/16/2231686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231686
loop_
_publ_author_name
'Zhan, Qing-Guang'
_publ_section_title
;
 trans-Diaquabis[5-carboxy-2-(3-pyridyl)-1H-imidazole-4-carboxylato-κ²N³,O⁴]cobalt(II)
;
_journal_coeditor_code           RZ2627
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1186
_journal_paper_doi               10.1107/S1600536811029618
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C10 H6 N3 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H16 Co N6 O10'
_chemical_formula_sum            'C20 H16 Co N6 O10'
_chemical_formula_weight         559.32
_chemical_name_systematic
;
trans-Diaquabis[5-carboxy-2-(3-pyridyl)-1H-imidazole-4-
carboxylato-κ²N³,O⁴]cobalt(II)
;
_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                81.598(2)
_cell_angle_beta                 83.290(2)
_cell_angle_gamma                67.755(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0240(9)
_cell_length_b                   8.8770(12)
_cell_length_c                   9.3240(12)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.21
_cell_volume                     531.12(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2936
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0436
_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)+(0.0385P)²+0.3865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1589
_reflns_number_total             2052
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2627.cif
_cod_data_source_block           I
_cod_database_code               2231686
_cod_database_fobs_code          2231686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co1 1.0000 0.0000 0.5000 0.0352(2) Uani d S 1 2
O O3 0.5734(4) 0.6730(3) 0.6242(2) 0.0470(6) Uani d . 1 1
H H3 0.6370 0.6154 0.5601 0.071 Uiso calc R 1 1
N N2 0.6548(4) 0.2945(3) 0.8556(2) 0.0313(6) Uani d . 1 1
H H2 0.5996 0.3198 0.9404 0.038 Uiso calc R 1 1
O O1 0.9299(4) 0.2412(3) 0.4017(2) 0.0432(6) Uani d . 1 1
N N1 0.8176(4) 0.1439(3) 0.6778(2) 0.0310(6) Uani d . 1 1
O O2 0.7771(4) 0.5056(3) 0.4308(2) 0.0463(6) Uani d . 1 1
O O4 0.4586(4) 0.6330(3) 0.8526(2) 0.0511(7) Uani d . 1 1
C C3 0.6630(5) 0.4031(4) 0.7370(3) 0.0309(7) Uani d . 1 1
C C5 0.7482(5) 0.1401(4) 0.8172(3) 0.0295(7) Uani d . 1 1
O O5 0.7336(3) -0.0027(3) 0.4303(2) 0.0456(6) Uani d . 1 1
H H5A 0.6363 0.0901 0.4178 0.055 Uiso d R 1 1
H H5B 0.7239 -0.0620 0.3698 0.055 Uiso d R 1 1
C C4 0.5565(5) 0.5820(4) 0.7409(3) 0.0359(8) Uani d . 1 1
N N3 0.7778(4) -0.1290(3) 1.1669(3) 0.0395(7) Uani d . 1 1
C C1 0.8292(5) 0.3538(4) 0.4769(3) 0.0358(8) Uani d . 1 1
C C10 0.7591(5) -0.0006(4) 1.0681(3) 0.0357(7) Uani d . 1 1
H H10 0.7395 0.0988 1.1006 0.043 Uiso calc R 1 1
C C2 0.7669(5) 0.3071(4) 0.6286(3) 0.0307(7) Uani d . 1 1
C C6 0.7672(5) -0.0064(4) 0.9188(3) 0.0302(7) Uani d . 1 1
C C9 0.8085(5) -0.2721(4) 1.1191(3) 0.0408(8) Uani d . 1 1
H H9 0.8238 -0.3634 1.1865 0.049 Uiso calc R 1 1
C C8 0.8181(5) -0.2887(4) 0.9732(3) 0.0413(8) Uani d . 1 1
H H8 0.8411 -0.3901 0.9436 0.050 Uiso calc R 1 1
C C7 0.7934(5) -0.1542(4) 0.8716(3) 0.0381(8) Uani d . 1 1
H H7 0.7943 -0.1628 0.7732 0.046 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Co1 O5 2_756 . 180.0
O5 Co1 O1 2_756 . 89.88(10)
O5 Co1 O1 . . 90.12(10)
O5 Co1 O1 2_756 2_756 90.12(10)
O5 Co1 O1 . 2_756 89.88(10)
O1 Co1 O1 . 2_756 180.0
O5 Co1 N1 2_756 . 90.05(9)
O5 Co1 N1 . . 89.95(9)
O1 Co1 N1 . . 78.08(8)
O1 Co1 N1 2_756 . 101.92(8)
O5 Co1 N1 2_756 2_756 89.95(9)
O5 Co1 N1 . 2_756 90.05(9)
O1 Co1 N1 . 2_756 101.92(8)
O1 Co1 N1 2_756 2_756 78.08(8)
N1 Co1 N1 . 2_756 180.00(7)
C4 O3 H3 . . 109.5
C5 N2 C3 . . 108.6(2)
C5 N2 H2 . . 125.7
C3 N2 H2 . . 125.7
C1 O1 Co1 . . 117.58(19)
C5 N1 C2 . . 105.3(2)
C5 N1 Co1 . . 146.4(2)
C2 N1 Co1 . . 107.94(17)
N2 C3 C2 . . 104.8(3)
N2 C3 C4 . . 121.4(3)
C2 C3 C4 . . 133.6(3)
N1 C5 N2 . . 110.5(2)
N1 C5 C6 . . 126.5(3)
N2 C5 C6 . . 123.0(2)
Co1 O5 H5A . . 115.6
Co1 O5 H5B . . 127.2
H5A O5 H5B . . 107.7
O4 C4 O3 . . 124.5(3)
O4 C4 C3 . . 119.0(3)
O3 C4 C3 . . 116.5(3)
C10 N3 C9 . . 117.7(3)
O1 C1 O2 . . 124.0(3)
O1 C1 C2 . . 117.3(3)
O2 C1 C2 . . 118.7(3)
N3 C10 C6 . . 123.8(3)
N3 C10 H10 . . 118.1
C6 C10 H10 . . 118.1
N1 C2 C3 . . 110.8(2)
N1 C2 C1 . . 119.0(3)
C3 C2 C1 . . 130.2(3)
C7 C6 C10 . . 117.7(3)
C7 C6 C5 . . 121.9(3)
C10 C6 C5 . . 120.4(3)
N3 C9 C8 . . 122.3(3)
N3 C9 H9 . . 118.9
C8 C9 H9 . . 118.9
C7 C8 C9 . . 119.7(3)
C7 C8 H8 . . 120.1
C9 C8 H8 . . 120.1
C8 C7 C6 . . 118.7(3)
C8 C7 H7 . . 120.6
C6 C7 H7 . . 120.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O5 2_756 2.061(2)
Co1 O5 . 2.061(2)
Co1 O1 . 2.098(2)
Co1 O1 2_756 2.098(2)
Co1 N1 . 2.215(2)
Co1 N1 2_756 2.215(2)
O3 C4 . 1.279(4)
O3 H3 . 0.8200
N2 C5 . 1.358(4)
N2 C3 . 1.368(4)
N2 H2 . 0.8600
O1 C1 . 1.243(4)
N1 C5 . 1.334(3)
N1 C2 . 1.374(4)
O2 C1 . 1.276(4)
O4 C4 . 1.223(4)
C3 C2 . 1.374(4)
C3 C4 . 1.481(4)
C5 C6 . 1.465(4)
O5 H5A . 0.8500
O5 H5B . 0.8499
N3 C10 . 1.332(4)
N3 C9 . 1.339(4)
C1 C2 . 1.479(4)
C10 C6 . 1.394(4)
C10 H10 . 0.9300
C6 C7 . 1.384(4)
C9 C8 . 1.381(4)
C9 H9 . 0.9300
C8 C7 . 1.380(4)
C8 H8 . 0.9300
C7 H7 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 . 0.82 1.65 2.465(3) 176.0
N2 H2 O4 2_667 0.86 2.00 2.840(3) 166.2
O5 H5A O3 2_666 0.85 2.07 2.918(3) 173.0
O5 H5B N3 1_554 0.85 2.02 2.784(3) 149.6
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_site_symmetry_1
_geom_torsion
O5 Co1 O1 C1 2_756 -88.7(3)
O5 Co1 O1 C1 . 91.3(3)
N1 Co1 O1 C1 . 1.4(2)
N1 Co1 O1 C1 2_756 -178.6(2)
O5 Co1 N1 C5 2_756 -84.2(4)
O5 Co1 N1 C5 . 95.8(4)
O1 Co1 N1 C5 . -174.0(4)
O1 Co1 N1 C5 2_756 6.0(4)
O5 Co1 N1 C2 2_756 87.8(2)
O5 Co1 N1 C2 . -92.2(2)
O1 Co1 N1 C2 . -2.0(2)
O1 Co1 N1 C2 2_756 178.0(2)
C5 N2 C3 C2 . -0.9(3)
C5 N2 C3 C4 . 174.2(3)
C2 N1 C5 N2 . 0.6(4)
Co1 N1 C5 N2 . 172.7(3)
C2 N1 C5 C6 . -179.1(3)
Co1 N1 C5 C6 . -7.0(6)
C3 N2 C5 N1 . 0.2(4)
C3 N2 C5 C6 . 179.9(3)
N2 C3 C4 O4 . -0.4(5)
C2 C3 C4 O4 . 173.0(4)
N2 C3 C4 O3 . -179.9(3)
C2 C3 C4 O3 . -6.5(6)
Co1 O1 C1 O2 . 179.7(3)
Co1 O1 C1 C2 . -0.4(4)
C9 N3 C10 C6 . 0.8(5)
C5 N1 C2 C3 . -1.2(4)
Co1 N1 C2 C3 . -176.6(2)
C5 N1 C2 C1 . 178.0(3)
Co1 N1 C2 C1 . 2.6(3)
N2 C3 C2 N1 . 1.3(4)
C4 C3 C2 N1 . -172.9(3)
N2 C3 C2 C1 . -177.8(3)
C4 C3 C2 C1 . 8.0(6)
O1 C1 C2 N1 . -1.7(5)
O2 C1 C2 N1 . 178.3(3)
O1 C1 C2 C3 . 177.3(3)
O2 C1 C2 C3 . -2.7(6)
N3 C10 C6 C7 . 0.9(5)
N3 C10 C6 C5 . -179.1(3)
N1 C5 C6 C7 . -23.7(5)
N2 C5 C6 C7 . 156.7(3)
N1 C5 C6 C10 . 156.4(3)
N2 C5 C6 C10 . -23.3(5)
C10 N3 C9 C8 . -0.9(5)
N3 C9 C8 C7 . -0.7(5)
C9 C8 C7 C6 . 2.4(5)
C10 C6 C7 C8 . -2.5(5)
C5 C6 C7 C8 . 177.6(3)
