#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/07/2210735.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_2210735
loop_
_publ_author_name
'Lin, Jian-Li'
'Fei, Song-Ting'
'Lei, Ke-Wei'
'Zheng, Yue-Qing'
_publ_section_title
;
 Hexakis(imidazole-κN³)cobalt(II) diformate
;
_journal_coeditor_code           OB2051
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2439
_journal_page_last               m2441
_journal_paper_doi               10.1107/S1600536806034337
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C3 H4 N2)6] (H C O2)2'
_chemical_formula_moiety         'C18 H24 Co N12 2+, 2C H O2 -'
_chemical_formula_sum            'C20 H26 Co N12 O4'
_chemical_formula_weight         557.46
_chemical_name_systematic
;
Hexakis(imidazole-\kN³)cobalt(II) diformate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9020(18)
_cell_length_b                   16.916(3)
_cell_length_c                   8.3250(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1253.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       θ/2θ
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3663
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0401
_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+0.3438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2221
_reflns_number_total             2864
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210735
_cod_database_fobs_code          2210735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co Co 0.0000 0.0000 0.5000 0.02514(13) Uani d S 1
N N1 0.2039(2) 0.01593(11) 0.6509(2) 0.0322(4) Uani d . 1
N N2 0.3615(2) 0.07849(12) 0.8142(2) 0.0393(5) Uani d . 1
H H2A 0.3967 0.1132 0.8809 0.047 Uiso calc R 1
C C1 0.2231(3) 0.07596(14) 0.7516(3) 0.0357(5) Uani d . 1
H H1A 0.1482 0.1121 0.7755 0.043 Uiso calc R 1
C C2 0.4378(3) 0.01605(16) 0.7535(3) 0.0463(6) Uani d . 1
H H2B 0.5373 0.0024 0.7763 0.056 Uiso calc R 1
C C3 0.3405(3) -0.02198(15) 0.6539(3) 0.0405(6) Uani d . 1
H H3A 0.3624 -0.0672 0.5957 0.049 Uiso calc R 1
N N3 0.0489(2) 0.11579(11) 0.3909(2) 0.0327(4) Uani d . 1
N N4 0.1923(2) 0.18372(12) 0.2306(3) 0.0452(5) Uani d . 1
H H4A 0.2715 0.2010 0.1855 0.054 Uiso calc R 1
C C4 0.1880(3) 0.13075(14) 0.3490(3) 0.0384(5) Uani d . 1
H H4B 0.2727 0.1072 0.3963 0.046 Uiso calc R 1
C C5 0.0476(3) 0.20539(16) 0.1944(3) 0.0498(6) Uani d . 1
H H5A 0.0153 0.2417 0.1170 0.060 Uiso calc R 1
C C6 -0.0391(3) 0.16337(14) 0.2936(3) 0.0405(5) Uani d . 1
H H6A -0.1433 0.1663 0.2956 0.049 Uiso calc R 1
N N5 -0.12284(19) 0.05287(10) 0.6887(2) 0.0293(4) Uani d . 1
N N6 -0.2455(2) 0.13749(12) 0.8355(2) 0.0381(4) Uani d . 1
H H6B -0.2947 0.1791 0.8617 0.046 Uiso calc R 1
C C7 -0.1936(2) 0.12127(13) 0.6902(3) 0.0320(5) Uani d . 1
H H7A -0.2058 0.1542 0.6013 0.038 Uiso calc R 1
C C8 -0.2068(3) 0.07670(15) 0.9337(3) 0.0415(6) Uani d . 1
H H8A -0.2283 0.0718 1.0419 0.050 Uiso calc R 1
C C9 -0.1307(3) 0.02457(15) 0.8440(3) 0.0362(5) Uani d . 1
H H9A -0.0900 -0.0229 0.8809 0.043 Uiso calc R 1
O O1 0.6161(2) 0.27032(11) 0.9421(2) 0.0573(5) Uani d . 1
O O2 0.4252(2) 0.20019(12) 1.0294(2) 0.0541(5) Uani d . 1
C C10 0.5062(3) 0.25934(15) 1.0245(3) 0.0434(6) Uani d . 1
H H10 0.4806 0.3008 1.0917 0.052 Uiso calc R 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
_geom_angle_publ_flag
N5 Co N5 . 3_556 180.00(6) ?
N5 Co N1 . 3_556 92.27(7) ?
N5 Co N1 3_556 3_556 87.73(7) ?
N5 Co N1 . . 87.73(7) y
N5 Co N1 3_556 . 92.27(7) ?
N1 Co N1 3_556 . 180.0 ?
N5 Co N3 . 3_556 87.56(7) ?
N5 Co N3 3_556 3_556 92.44(7) ?
N1 Co N3 3_556 3_556 87.52(7) ?
N1 Co N3 . 3_556 92.48(7) ?
N5 Co N3 . . 92.44(7) y
N5 Co N3 3_556 . 87.56(7) ?
N1 Co N3 3_556 . 92.48(7) ?
N1 Co N3 . . 87.52(7) y
N3 Co N3 3_556 . 180.00(4) ?
C1 N1 C3 . . 104.40(19) ?
C1 N1 Co . . 123.08(15) ?
C3 N1 Co . . 132.05(15) ?
C1 N2 C2 . . 107.3(2) ?
C1 N2 H2A . . 126.4 ?
C2 N2 H2A . . 126.4 ?
N2 C1 N1 . . 112.0(2) ?
N2 C1 H1A . . 124.0 ?
N1 C1 H1A . . 124.0 ?
C3 C2 N2 . . 106.3(2) ?
C3 C2 H2B . . 126.8 ?
N2 C2 H2B . . 126.8 ?
C2 C3 N1 . . 109.9(2) ?
C2 C3 H3A . . 125.0 ?
N1 C3 H3A . . 125.0 ?
C4 N3 C6 . . 104.75(19) ?
C4 N3 Co . . 118.45(15) ?
C6 N3 Co . . 130.39(15) ?
C4 N4 C5 . . 107.2(2) ?
C4 N4 H4A . . 126.4 ?
C5 N4 H4A . . 126.4 ?
N3 C4 N4 . . 111.8(2) ?
N3 C4 H4B . . 124.1 ?
N4 C4 H4B . . 124.1 ?
C6 C5 N4 . . 106.1(2) ?
C6 C5 H5A . . 127.0 ?
N4 C5 H5A . . 127.0 ?
C5 C6 N3 . . 110.1(2) ?
C5 C6 H6A . . 124.9 ?
N3 C6 H6A . . 124.9 ?
C7 N5 C9 . . 104.91(18) ?
C7 N5 Co . . 129.05(15) ?
C9 N5 Co . . 125.73(15) ?
C7 N6 C8 . . 107.61(19) ?
C7 N6 H6B . . 126.2 ?
C8 N6 H6B . . 126.2 ?
N5 C7 N6 . . 111.6(2) ?
N5 C7 H7A . . 124.2 ?
N6 C7 H7A . . 124.2 ?
C9 C8 N6 . . 106.5(2) ?
C9 C8 H8A . . 126.7 ?
N6 C8 H8A . . 126.7 ?
C8 C9 N5 . . 109.4(2) ?
C8 C9 H9A . . 125.3 ?
N5 C9 H9A . . 125.3 ?
O1 C10 O2 . . 128.2(2) ?
O1 C10 H10 . . 115.9 ?
O2 C10 H10 . . 115.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N5 . 2.1368(17) y
Co N5 3_556 2.1368(17) ?
Co N1 3_556 2.1927(19) ?
Co N1 . 2.1927(19) y
Co N3 3_556 2.2077(18) ?
Co N3 . 2.2077(18) y
N1 C1 . 1.325(3) ?
N1 C3 . 1.375(3) ?
N2 C1 . 1.324(3) ?
N2 C2 . 1.361(3) ?
N2 H2A . 0.8600 ?
C1 H1A . 0.9300 ?
C2 C3 . 1.344(4) ?
C2 H2B . 0.9300 ?
C3 H3A . 0.9300 ?
N3 C4 . 1.322(3) ?
N3 C6 . 1.371(3) ?
N4 C4 . 1.333(3) ?
N4 C5 . 1.364(3) ?
N4 H4A . 0.8600 ?
C4 H4B . 0.9300 ?
C5 C6 . 1.350(3) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
N5 C7 . 1.317(3) ?
N5 C9 . 1.382(3) ?
N6 C7 . 1.336(3) ?
N6 C8 . 1.352(3) ?
N6 H6B . 0.8600 ?
C7 H7A . 0.9300 ?
C8 C9 . 1.351(3) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
O1 C10 . 1.225(3) ?
O2 C10 . 1.235(3) ?
C10 H10 . 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
_geom_hbond_publ_flag
N2 H2A O2 1_555 0.86 1.93 2.776(3) 166 y
N4 H4A O2 1_554 0.86 1.92 2.719(3) 155 y
N6 H6B O1 1_455 0.86 1.87 2.725(3) 172 y
