#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/97/2209766.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_2209766
loop_
_publ_author_name
'Guo-Chen Dong'
'Rong-Chang Zhang'
_publ_section_title
Poly[[μ₂-1,1'-(butane-1,4-diyl)bis(imidazole)-κ²N³:N^3'^]dichlorocobalt(II)]
_journal_coeditor_code           BT2135
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1847
_journal_page_last               m1849
_journal_paper_doi               10.1107/S1600536806026985
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co Cl2 (C10 H14 N4)2]'
_chemical_formula_moiety         'C20 H28 Cl2 Co N8'
_chemical_formula_sum            'C20 H28 Cl2 Co N8'
_chemical_formula_weight         510.33
_chemical_name_systematic
;
poly[[μ₂-1,1'-(1,4-butanediyl)bis(imidazole)-
κ²N³:N^3'^]dichlorocobalt(II)]
;
_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                 112.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5731(15)
_cell_length_b                   18.615(4)
_cell_length_c                   8.6622(17)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1129.3(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0525
_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)+(0.0646P)²+1.1873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1920
_reflns_number_total             2566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209766
_cod_database_fobs_code          2209766
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_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
C C1 -0.2279(5) 0.05885(17) -0.3825(4) 0.0319(7) Uani d . 1
H H1 -0.1222 0.0518 -0.4105 0.038 Uiso calc R 1
C C2 -0.3986(6) 0.08417(19) -0.4869(4) 0.0373(8) Uani d . 1
H H2 -0.4315 0.0978 -0.5976 0.045 Uiso calc R 1
C C3 -0.4085(5) 0.06183(19) -0.2440(4) 0.0344(8) Uani d . 1
H H3 -0.4531 0.0575 -0.1582 0.041 Uiso calc R 1
C C4 -0.7141(5) 0.1090(2) -0.4524(6) 0.0498(11) Uani d . 1
H H4A -0.7865 0.0736 -0.4188 0.060 Uiso calc R 1
H H4B -0.7683 0.1121 -0.5733 0.060 Uiso calc R 1
C C5 -0.7301(5) 0.17995(19) -0.3804(5) 0.0408(9) Uani d . 1
H H5A -0.6485 0.2136 -0.4075 0.049 Uiso calc R 1
H H5B -0.6804 0.1752 -0.2598 0.049 Uiso calc R 1
C C6 -0.9266(5) 0.21185(18) -0.4359(5) 0.0383(8) Uani d . 1
H H6A -0.9707 0.2235 -0.5537 0.046 Uiso calc R 1
H H6B -1.0133 0.1765 -0.4216 0.046 Uiso calc R 1
C C7 -0.9317(5) 0.2777(2) -0.3409(6) 0.0506(11) Uani d . 1
H H7A -0.8824 0.2662 -0.2229 0.061 Uiso calc R 1
H H7B -0.8473 0.3133 -0.3582 0.061 Uiso calc R 1
C C8 -1.1693(5) 0.37844(18) -0.4314(4) 0.0311(7) Uani d . 1
H H8 -1.0860 0.4123 -0.4451 0.037 Uiso calc R 1
C C9 -1.2801(6) 0.27749(19) -0.3776(6) 0.0487(10) Uani d . 1
H H9 -1.2914 0.2301 -0.3485 0.058 Uiso calc R 1
C C10 -1.4169(6) 0.32848(19) -0.4194(6) 0.0486(10) Uani d . 1
H H10 -1.5406 0.3215 -0.4245 0.058 Uiso calc R 1
N N1 -0.2338(4) 0.04515(14) -0.2291(3) 0.0290(6) Uani d . 1
N N2 -0.5143(4) 0.08576(14) -0.3969(3) 0.0319(6) Uani d . 1
N N3 -1.1213(4) 0.30949(15) -0.3866(4) 0.0343(7) Uani d . 1
N N4 -1.3475(4) 0.39215(14) -0.4533(4) 0.0311(6) Uani d . 1
Cl Cl1 -0.19300(12) 0.03980(5) 0.17500(11) 0.0367(2) Uani d . 1
Co Co1 0.0000 0.0000 0.0000 0.0313(2) Uani d S 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 N1 . . 109.8(3) ?
C2 C1 H1 . . 125.1 ?
N1 C1 H1 . . 125.1 ?
C1 C2 N2 . . 106.4(3) ?
C1 C2 H2 . . 126.8 ?
N2 C2 H2 . . 126.8 ?
N1 C3 N2 . . 112.1(3) ?
N1 C3 H3 . . 123.9 ?
N2 C3 H3 . . 123.9 ?
N2 C4 C5 . . 111.3(3) ?
N2 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
N2 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C6 . . 116.5(3) ?
C4 C5 H5A . . 108.2 ?
C6 C5 H5A . . 108.2 ?
C4 C5 H5B . . 108.2 ?
C6 C5 H5B . . 108.2 ?
H5A C5 H5B . . 107.3 ?
C7 C6 C5 . . 112.4(3) ?
C7 C6 H6A . . 109.1 ?
C5 C6 H6A . . 109.1 ?
C7 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.9 ?
N3 C7 C6 . . 114.5(3) ?
N3 C7 H7A . . 108.6 ?
C6 C7 H7A . . 108.6 ?
N3 C7 H7B . . 108.6 ?
C6 C7 H7B . . 108.6 ?
H7A C7 H7B . . 107.6 ?
N4 C8 N3 . . 112.0(3) ?
N4 C8 H8 . . 124.0 ?
N3 C8 H8 . . 124.0 ?
C10 C9 N3 . . 106.2(3) ?
C10 C9 H9 . . 126.9 ?
N3 C9 H9 . . 126.9 ?
C9 C10 N4 . . 110.4(3) ?
C9 C10 H10 . . 124.8 ?
N4 C10 H10 . . 124.8 ?
C3 N1 C1 . . 105.2(3) ?
C3 N1 Co1 . . 126.6(2) ?
C1 N1 Co1 . . 128.1(2) ?
C3 N2 C2 . . 106.4(3) ?
C3 N2 C4 . . 125.3(3) ?
C2 N2 C4 . . 128.3(3) ?
C8 N3 C9 . . 106.5(3) ?
C8 N3 C7 . . 126.3(3) ?
C9 N3 C7 . . 127.0(3) ?
C8 N4 C10 . . 104.9(3) ?
C8 N4 Co1 . 2_354 128.4(2) ?
C10 N4 Co1 . 2_354 126.2(2) ?
N1 Co1 N1 3 . 180.00(17) y
N1 Co1 N4 3 4_766 89.82(10) y
N1 Co1 N4 . 4_766 90.18(10) ?
N1 Co1 N4 3 2_344 90.18(10) y
N1 Co1 N4 . 2_344 89.82(10) ?
N4 Co1 N4 4_766 2_344 180.00(17) ?
N1 Co1 Cl1 3 . 91.17(7) y
N1 Co1 Cl1 . . 88.83(7) y
N4 Co1 Cl1 4_766 . 90.28(7) y
N4 Co1 Cl1 2_344 . 89.72(7) y
N1 Co1 Cl1 3 3 88.83(7) ?
N1 Co1 Cl1 . 3 91.17(7) ?
N4 Co1 Cl1 4_766 3 89.72(7) ?
N4 Co1 Cl1 2_344 3 90.28(7) ?
Cl1 Co1 Cl1 . 3 180.00(5) ?
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
C1 C2 . 1.349(5) ?
C1 N1 . 1.370(4) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.377(5) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.317(4) ?
C3 N2 . 1.337(4) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.468(4) ?
C4 C5 . 1.485(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.502(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.485(5) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N3 . 1.461(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N4 . 1.315(4) ?
C8 N3 . 1.350(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.349(5) ?
C9 N3 . 1.371(5) ?
C9 H9 . 0.9300 ?
C10 N4 . 1.373(5) ?
C10 H10 . 0.9300 ?
Co1 N1 . 2.260(3) y
Co1 Cl1 . 2.5824(10) y
Co1 N1 3 2.260(3) ?
Co1 N4 4_766 2.274(3) y
Co1 N4 2_344 2.274(3) y
Co1 Cl1 3 2.5824(10) y
