Poly[[[diaquacobalt(II)]-bis[<i>{μ</i>~2~}-1,1'-(butane-1,4-diyl)diimidazole-<i>{κ</i>^2^}<i>N</i>^3^:<i>N</i>^3'^]] dichloride tetrahydrate]
Su, Yu; Hou, Yan-Jun; Sun, Zhi-Zhong; Hou, Guang-Feng; Gao, Jin-Sheng; Acta Crystallographica Section E 65 (2009) m370–m371; doi:10.1107/S1600536809007478

data_2221452
_publ_section_title
;Poly[[[diaquacobalt(II)]-bis[<i>{\m</i>~2~}-1,1'-(butane-1,4-diyl)diimidazole-<i>{\k</i>^2^}<i>N</i>^3^:<i>N</i>^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[<i>\m~2~</i>-1,1'-(butane-1,4-diyl)diimidazole-
<i>\k^2^</i><i>N</i>^3^:<i>N</i>^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       '\w 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/[\s^2^(Fo^2^)+(0.0444P)^2^+0.1566P] where P=(Fo^2^+2Fc^2^)/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>2\s(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