#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213911.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_2213911
loop_
_publ_author_name
'Hou, Yan-Jun'
'Yu, Ying-Hui'
'Sun, Zhi-Zhong'
'Li, Bai-Yan'
'Hou, Guang-Feng'
_publ_section_title
catena-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-κO]cobalt(II)]-μ-4,4'-bipyridine-κ²N:N']
_journal_coeditor_code           NG2260
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1560
_journal_page_last               m1560
_journal_paper_doi               10.1107/S160053680702065X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C8 H6 Cl O3 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         '(C10 H8 N2) (H2 O)2 (C8 H6 Cl O3 S)2 Co'
_chemical_formula_sum            'C26 H24 Cl2 Co N2 O8 S2'
_chemical_formula_weight         686.42
_chemical_name_systematic
;
catena-Poly[[[diaquabis[(4-chlorophenylsulfinyl)acetato-\
κO]cobalt(II)]-μ-4,4'-bipyridine-κ²N:N']
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.129(4)
_cell_length_b                   25.466(5)
_cell_length_c                   11.413(2)
_cell_measurement_reflns_used    10618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      6.31
_cell_volume                     5850.4(19)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14081
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.021(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0403
_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)+(0.0254P)²+12.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2728
_reflns_number_total             3237
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2260.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        5850(2)
_cod_database_code               2213911
_cod_database_fobs_code          2213911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.02753(18) 0.72535(12) 0.2402(3) 0.0328(8) Uani d . 1
C C2 0.06450(19) 0.70613(13) 0.1485(3) 0.0388(8) Uani d . 1
H H1 0.0606 0.7214 0.0747 0.047 Uiso calc R 1
C C3 0.1071(2) 0.66474(13) 0.1647(4) 0.0479(10) Uani d . 1
H H2 0.1332 0.6523 0.1035 0.058 Uiso calc R 1
C C4 0.1099(2) 0.64239(14) 0.2734(4) 0.0496(10) Uani d . 1
C C5 0.0737(2) 0.66005(17) 0.3665(4) 0.0541(11) Uani d . 1
H H3 0.0768 0.6440 0.4395 0.065 Uiso calc R 1
C C6 0.0322(2) 0.70276(15) 0.3487(3) 0.0469(10) Uani d . 1
H H4 0.0074 0.7161 0.4107 0.056 Uiso calc R 1
C C7 0.02917(17) 0.82876(11) 0.1972(3) 0.0367(8) Uani d . 1
H H5 0.0573 0.8307 0.2661 0.044 Uiso calc R 1
H H6 0.0572 0.8214 0.1300 0.044 Uiso calc R 1
C C8 -0.00637(19) 0.88119(11) 0.1794(3) 0.0329(8) Uani d . 1
C C9 0.0204(2) 1.04139(13) 0.4480(3) 0.0408(9) Uani d . 1
H H7 0.0358 1.0706 0.4072 0.049 Uiso calc R 1
C C10 0.0198(2) 1.04325(15) 0.5685(4) 0.0463(10) Uani d . 1
H H8 0.0329 1.0737 0.6071 0.056 Uiso calc R 1
C C11 0.0000 1.0000 0.6319(4) 0.0331(13) Uani d S 1
C C12 0.0000 1.0000 0.7620(5) 0.0362(14) Uani d S 1
C C13 0.0337(2) 0.96238(15) 0.8246(3) 0.0403(9) Uani d . 1
H H9 0.0567 0.9359 0.7858 0.048 Uiso calc R 1
C C14 0.03323(19) 0.96414(13) 0.9455(3) 0.0391(9) Uani d . 1
H H10 0.0574 0.9389 0.9863 0.047 Uiso calc R 1
Cl Cl1 0.16178(8) 0.58814(6) 0.29368(16) 0.0944(5) Uani d . 1
N N1 0.0000 1.0000 0.3873(3) 0.0291(10) Uani d S 1
N N2 0.0000 1.0000 1.0066(3) 0.0330(11) Uani d S 1
O O1 -0.06217(15) 0.78760(10) 0.3313(3) 0.0570(8) Uani d . 1
O O2 -0.06390(14) 0.88010(10) 0.1425(3) 0.0515(7) Uani d . 1
O O3 0.02768(11) 0.92078(8) 0.2029(2) 0.0332(5) Uani d . 1
O O4 0.10051(11) 1.02305(8) 0.19801(19) 0.0357(5) Uani d . 1
H H12 0.1238 1.0058 0.1493 0.054 Uiso d R 1
H H11 0.0992 1.0555 0.1808 0.054 Uiso d R 1
S S2 -0.03025(5) 0.77720(3) 0.21482(9) 0.0379(2) Uani d . 1
Co Co1 0.0000 1.0000 0.19793(4) 0.02525(14) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6 C1 C2 . . 120.1(3)
C6 C1 S2 . . 120.2(3)
C2 C1 S2 . . 119.6(3)
C3 C2 C1 . . 120.6(3)
C3 C2 H1 . . 119.7
C1 C2 H1 . . 119.7
C4 C3 C2 . . 118.0(4)
C4 C3 H2 . . 121.0
C2 C3 H2 . . 121.0
C5 C4 C3 . . 123.2(4)
C5 C4 Cl1 . . 118.5(3)
C3 C4 Cl1 . . 118.3(3)
C4 C5 C6 . . 117.8(4)
C4 C5 H3 . . 121.1
C6 C5 H3 . . 121.1
C1 C6 C5 . . 120.2(4)
C1 C6 H4 . . 119.9
C5 C6 H4 . . 119.9
C8 C7 S2 . . 110.1(2)
C8 C7 H5 . . 109.6
S2 C7 H5 . . 109.6
C8 C7 H6 . . 109.6
S2 C7 H6 . . 109.6
H5 C7 H6 . . 108.2
O2 C8 O3 . . 127.4(3)
O2 C8 C7 . . 117.8(3)
O3 C8 C7 . . 114.8(3)
N1 C9 C10 . . 123.2(3)
N1 C9 H7 . . 118.4
C10 C9 H7 . . 118.4
C9 C10 C11 . . 120.0(4)
C9 C10 H8 . . 120.0
C11 C10 H8 . . 120.0
C10 C11 C10 . 2_575 116.6(5)
C10 C11 C12 . . 121.7(2)
C10 C11 C12 2_575 . 121.7(2)
C13 C12 C13 . 2_575 117.3(5)
C13 C12 C11 . . 121.3(2)
C13 C12 C11 2_575 . 121.3(2)
C12 C13 C14 . . 119.6(4)
C12 C13 H9 . . 120.2
C14 C13 H9 . . 120.2
N2 C14 C13 . . 123.4(3)
N2 C14 H10 . . 118.3
C13 C14 H10 . . 118.3
C9 N1 C9 . 2_575 117.0(4)
C9 N1 Co1 . . 121.5(2)
C9 N1 Co1 2_575 . 121.5(2)
C14 N2 C14 2_575 . 116.7(4)
C14 N2 Co1 2_575 1_556 121.6(2)
C14 N2 Co1 . 1_556 121.6(2)
C8 O3 Co1 . . 128.8(2)
Co1 O4 H12 . . 112.6
Co1 O4 H11 . . 103.9
H12 O4 H11 . . 111.7
O1 S2 C1 . . 105.45(17)
O1 S2 C7 . . 104.87(16)
C1 S2 C7 . . 97.23(16)
O3 Co1 O3 2_575 . 176.87(13)
O3 Co1 O4 2_575 2_575 90.73(8)
O3 Co1 O4 . 2_575 89.26(8)
O3 Co1 O4 2_575 . 89.26(8)
O3 Co1 O4 . . 90.73(8)
O4 Co1 O4 2_575 . 179.95(15)
O3 Co1 N1 2_575 . 88.43(6)
O3 Co1 N1 . . 88.43(6)
O4 Co1 N1 2_575 . 89.98(6)
O4 Co1 N1 . . 89.98(6)
O3 Co1 N2 2_575 1_554 91.57(6)
O3 Co1 N2 . 1_554 91.57(6)
O4 Co1 N2 2_575 1_554 90.02(6)
O4 Co1 N2 . 1_554 90.02(6)
N1 Co1 N2 . 1_554 180.000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.369(5)
C1 C2 . 1.374(5)
C1 S2 . 1.783(3)
C2 C3 . 1.371(5)
C2 H1 . 0.9300
C3 C4 . 1.366(6)
C3 H2 . 0.9300
C4 C5 . 1.364(6)
C4 Cl1 . 1.747(4)
C5 C6 . 1.387(6)
C5 H3 . 0.9300
C6 H4 . 0.9300
C7 C8 . 1.528(4)
C7 S2 . 1.787(3)
C7 H5 . 0.9700
C7 H6 . 0.9700
C8 O2 . 1.232(4)
C8 O3 . 1.248(4)
C9 N1 . 1.326(4)
C9 C10 . 1.376(6)
C9 H7 . 0.9300
C10 C11 . 1.377(5)
C10 H8 . 0.9300
C11 C10 2_575 1.377(5)
C11 C12 . 1.484(5)
C12 C13 . 1.375(4)
C12 C13 2_575 1.375(4)
C13 C14 . 1.381(5)
C13 H9 . 0.9300
C14 N2 . 1.330(4)
C14 H10 . 0.9300
N1 C9 2_575 1.326(4)
N1 Co1 . 2.161(4)
N2 C14 2_575 1.330(4)
N2 Co1 1_556 2.183(4)
O1 S2 . 1.500(3)
O3 Co1 . 2.094(2)
O4 Co1 . 2.107(2)
O4 H12 . 0.8498
O4 H11 . 0.8502
Co1 O3 2_575 2.094(2)
Co1 O4 2_575 2.107(2)
Co1 N2 1_554 2.183(4)
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
O4 H12 O1 7_564 0.85 1.87 2.692(3) 163.6
O4 H12 S2 7_564 0.85 2.98 3.806(2) 165.0
O4 H11 O2 2_575 0.85 1.84 2.651(3) 159.0
