#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/14/2221452.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_2221452
loop_
_publ_author_name
'Su, Yu'
'Hou, Yan-Jun'
'Sun, Zhi-Zhong'
'Hou, Guang-Feng'
'Gao, Jin-Sheng'
_publ_section_title
;Poly[[[diaquacobalt(II)]-bis[{μ₂}-1,1'-(butane-1,4-diyl)diimidazole-{κ²}N³:N^3'^]]
 dichloride tetrahydrate]
;
_journal_coeditor_code           NG2551
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m370
_journal_page_last               m371
_journal_paper_doi               10.1107/S1600536809007478
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C10 H14 N4)2 (H2 O)2] Cl2, 4H2 O'
_chemical_formula_moiety         'C20 H32 Co N8 O2 2+, 2(Cl -), 4(H2 O)'
_chemical_formula_sum            'C20 H40 Cl2 Co N8 O6'
_chemical_formula_weight         618.43
_chemical_name_systematic
;
Poly[[[diaquacobalt(II)]-bis[μ₂-1,1'-(butane-1,4-diyl)diimidazole-
κ²N³:N^3'^]] dichloride tetrahydrate]
;
_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
_cell_angle_alpha                114.97(2)
_cell_angle_beta                 90.83(3)
_cell_angle_gamma                93.70(3)
_cell_formula_units_Z            1
_cell_length_a                   7.969(6)
_cell_length_b                   9.979(6)
_cell_length_c                   10.259(7)
_cell_measurement_reflns_used    6505
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.28
_cell_volume                     737.2(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_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    0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0278
_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)+(0.0444P)²+0.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3018
_reflns_number_total             3348
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2551.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        737.3(8)
_cod_database_code               2221452
_cod_database_fobs_code          2221452
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_disorder_assembly
_atom_site_disorder_group
C C1 0.6521(2) 0.1455(2) 0.94674(17) 0.0354(4) Uani d . 1 . .
H H1 0.6695 0.2157 1.0416 0.043 Uiso calc R 1 . .
C C2 0.5873(2) 0.16729(19) 0.83506(17) 0.0330(3) Uani d . 1 . .
H H2 0.5516 0.2565 0.8409 0.040 Uiso calc R 1 . .
C C3 0.64306(19) -0.06103(17) 0.75067(16) 0.0283(3) Uani d . 1 . .
H H3 0.6543 -0.1596 0.6885 0.034 Uiso calc R 1 . .
C C4 0.7646(2) -0.0765(2) 0.9698(2) 0.0382(4) Uani d . 1 . .
H H4 0.7167 -0.1783 0.9312 0.046 Uiso calc R 1 . .
H H5 0.7386 -0.0288 1.0705 0.046 Uiso calc R 1 . .
C C5 0.9543(2) -0.07561(17) 0.95821(18) 0.0335(3) Uani d . 1 . .
H H6 0.9958 -0.1443 0.9931 0.040 Uiso calc R 1 . .
H H7 0.9803 -0.1107 0.8576 0.040 Uiso calc R 1 . .
C C6 0.2259(2) 0.22255(18) 0.64249(18) 0.0331(3) Uani d . 1 . .
H H8 0.2873 0.2993 0.6314 0.040 Uiso calc R 1 . .
C C7 0.1451(2) 0.00888(18) 0.63070(18) 0.0325(3) Uani d . 1 . .
H H9 0.1409 -0.0916 0.6093 0.039 Uiso calc R 1 . .
C C8 0.0303(2) 0.10224(18) 0.70471(18) 0.0344(4) Uani d . 1 . .
H H10 -0.0658 0.0784 0.7432 0.041 Uiso calc R 1 . .
C C9 0.0058(2) 0.3775(2) 0.7958(2) 0.0406(4) Uani d . 1 . .
H H11 -0.1151 0.3629 0.7760 0.049 Uiso calc R 1 . .
H H12 0.0495 0.4529 0.7663 0.049 Uiso calc R 1 . .
C C10 0.0423(3) 0.43001(19) 0.9552(2) 0.0438(4) Uani d . 1 . .
H H13 0.1630 0.4487 0.9751 0.053 Uiso calc R 1 . .
H H14 0.0038 0.3522 0.9832 0.053 Uiso calc R 1 . .
Cl Cl1 0.74821(7) 0.35621(5) 0.32791(5) 0.04818(14) Uani d . 1 . .
Co Co1 0.5000 0.0000 0.5000 0.02144(9) Uani d S 1 . .
N N1 0.58238(16) 0.03688(14) 0.71136(13) 0.0274(3) Uani d . 1 . .
N N2 0.68668(16) -0.00004(15) 0.89242(14) 0.0299(3) Uani d . 1 . .
N N3 0.26947(15) 0.08534(14) 0.59164(13) 0.0265(3) Uani d . 1 . .
N N4 0.08195(17) 0.23842(15) 0.71246(15) 0.0312(3) Uani d . 1 . .
O O1 0.59361(16) 0.22377(12) 0.53595(13) 0.0381(3) Uani d . 1 . .
H H15 0.5827 0.3049 0.6089 0.057 Uiso d R 1 . .
H H16 0.6273 0.2429 0.4670 0.057 Uiso d R 1 . .
O O2 0.1615(2) 0.38041(17) 0.36469(18) 0.0668(5) Uani d . 1 . .
H H17 0.1812 0.4490 0.4489 0.100 Uiso d R 1 . .
H H18 0.0554 0.3700 0.3490 0.100 Uiso d R 1 . .
O O3 0.4231(2) 0.49280(17) 0.24618(19) 0.0670(5) Uani d . 1 . .
H H19 0.3378 0.4575 0.2734 0.100 Uiso d R 1 . .
H H20 0.5121 0.4639 0.2693 0.100 Uiso d 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'
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'
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'
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 N2 . . 106.40(14) ?
C2 C1 H1 . . 126.8 ?
N2 C1 H1 . . 126.8 ?
C1 C2 N1 . . 109.55(16) ?
C1 C2 H2 . . 125.2 ?
N1 C2 H2 . . 125.2 ?
N1 C3 N2 . . 111.34(14) ?
N1 C3 H3 . . 124.3 ?
N2 C3 H3 . . 124.3 ?
N2 C4 C5 . . 112.55(14) ?
N2 C4 H4 . . 109.1 ?
C5 C4 H4 . . 109.1 ?
N2 C4 H5 . . 109.1 ?
C5 C4 H5 . . 109.1 ?
H4 C4 H5 . . 107.8 ?
C5 C5 C4 2_757 . 113.60(19) ?
C5 C5 H6 2_757 . 108.8 ?
C4 C5 H6 . . 108.8 ?
C5 C5 H7 2_757 . 108.8 ?
C4 C5 H7 . . 108.8 ?
H6 C5 H7 . . 107.7 ?
N3 C6 N4 . . 111.80(15) ?
N3 C6 H8 . . 124.1 ?
N4 C6 H8 . . 124.1 ?
C8 C7 N3 . . 109.45(15) ?
C8 C7 H9 . . 125.3 ?
N3 C7 H9 . . 125.3 ?
C7 C8 N4 . . 106.96(15) ?
C7 C8 H10 . . 126.5 ?
N4 C8 H10 . . 126.5 ?
N4 C9 C10 . . 111.41(14) ?
N4 C9 H11 . . 109.3 ?
C10 C9 H11 . . 109.3 ?
N4 C9 H12 . . 109.3 ?
C10 C9 H12 . . 109.3 ?
H11 C9 H12 . . 108.0 ?
C9 C10 C10 . 2_567 112.6(2) ?
C9 C10 H13 . . 109.1 ?
C10 C10 H13 2_567 . 109.1 ?
C9 C10 H14 . . 109.1 ?
C10 C10 H14 2_567 . 109.1 ?
H13 C10 H14 . . 107.8 ?
N1 Co1 N1 2_656 . 180.0 yes
N1 Co1 N3 2_656 . 93.49(6) ?
N1 Co1 N3 . . 86.51(6) yes
N1 Co1 N3 2_656 2_656 86.51(6) ?
N1 Co1 N3 . 2_656 93.49(6) ?
N3 Co1 N3 . 2_656 180.0 yes
N1 Co1 O1 2_656 . 88.40(6) ?
N1 Co1 O1 . . 91.60(6) yes
N3 Co1 O1 . . 88.99(6) yes
N3 Co1 O1 2_656 . 91.01(6) ?
N1 Co1 O1 2_656 2_656 91.60(6) ?
N1 Co1 O1 . 2_656 88.40(6) yes
N3 Co1 O1 . 2_656 91.01(6) ?
N3 Co1 O1 2_656 2_656 88.99(6) ?
O1 Co1 O1 . 2_656 180.0 ?
C3 N1 C2 . . 105.50(14) ?
C3 N1 Co1 . . 126.67(11) ?
C2 N1 Co1 . . 127.81(12) ?
C3 N2 C1 . . 107.20(14) ?
C3 N2 C4 . . 125.39(15) ?
C1 N2 C4 . . 127.34(14) ?
C6 N3 C7 . . 105.19(14) ?
C6 N3 Co1 . . 128.87(11) ?
C7 N3 Co1 . . 125.19(11) ?
C6 N4 C8 . . 106.59(14) ?
C6 N4 C9 . . 126.86(15) ?
C8 N4 C9 . . 126.17(14) ?
Co1 O1 H15 . . 128.5 ?
Co1 O1 H16 . . 121.2 ?
H15 O1 H16 . . 108.9 ?
H17 O2 H18 . . 106.8 ?
H19 O3 H20 . . 109.6 ?
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 . 1.354(3) ?
C1 N2 . 1.367(2) ?
C1 H1 . 0.9300 ?
C2 N1 . 1.380(2) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.319(2) ?
C3 N2 . 1.348(2) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.468(2) ?
C4 C5 . 1.518(3) ?
C4 H4 . 0.9700 ?
C4 H5 . 0.9700 ?
C5 C5 2_757 1.513(3) ?
C5 H6 . 0.9700 ?
C5 H7 . 0.9700 ?
C6 N3 . 1.316(2) ?
C6 N4 . 1.345(2) ?
C6 H8 . 0.9300 ?
C7 C8 . 1.347(2) ?
C7 N3 . 1.378(2) ?
C7 H9 . 0.9300 ?
C8 N4 . 1.363(2) ?
C8 H10 . 0.9300 ?
C9 N4 . 1.466(2) ?
C9 C10 . 1.508(3) ?
C9 H11 . 0.9700 ?
C9 H12 . 0.9700 ?
C10 C10 2_567 1.518(3) ?
C10 H13 . 0.9700 ?
C10 H14 . 0.9700 ?
Co1 N1 2_656 2.1265(18) ?
Co1 N1 . 2.1265(18) yes
Co1 N3 . 2.1355(18) yes
Co1 N3 2_656 2.1355(18) ?
Co1 O1 . 2.1819(17) yes
Co1 O1 2_656 2.1819(17) ?
O1 H15 . 0.8500 ?
O1 H16 . 0.8501 ?
O2 H17 . 0.8501 ?
O2 H18 . 0.8499 ?
O3 H19 . 0.8500 ?
O3 H20 . 0.8501 ?
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
O1 H15 O3 2_666 0.85 1.94 2.781(2) 169.3
O1 H16 Cl1 . 0.85 2.35 3.1728(19) 164.5
O2 H17 Cl1 2_666 0.85 2.32 3.172(2) 175.6
O2 H18 Cl1 1_455 0.85 2.44 3.292(3) 174.6
O3 H19 O2 . 0.85 1.99 2.829(3) 170.8
O3 H20 Cl1 . 0.85 2.41 3.261(3) 173.8
