#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214356.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_2214356
loop_
_publ_author_name
'Su, Yu'
'Hou, Yan-Jun'
'Sun, Zhi-Zhong'
'Li, Bai-Yan'
'Hou, Guang-Feng'
_publ_section_title
catena-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-κO]cadmium(II)]-μ-4,4'-bipyridine-κ²N:N']
_journal_coeditor_code           NG2288
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2005
_journal_page_last               m2005
_journal_paper_doi               10.1107/S1600536807030693
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H6 Cl O3 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C26 H24 Cd Cl2 N2 O8 S2'
_chemical_formula_sum            'C26 H24 Cd Cl2 N2 O8 S2'
_chemical_formula_weight         739.89
_chemical_name_systematic
;
catena-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-
κO]cadmium(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                   25.664(5)
_cell_length_b                   20.103(7)
_cell_length_c                   11.705(2)
_cell_measurement_reflns_used    13606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      6.23
_cell_volume                     6039(3)
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14361
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.299
_refine_ls_abs_structure_details 'Flack (1983), 1550 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0252
_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)+(0.034P)²+7.9326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                3214
_reflns_number_total             3370
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2288.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_database_code               2214356
_cod_database_fobs_code          2214356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, 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+3/4, -y+5/4, 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+5/4, -y+3/4, 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+5/4, -y+5/4, 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 0.27829(11) 0.97188(15) 1.0099(3) 0.0389(7) Uani d . 1
C C2 0.29867(13) 0.93630(16) 0.9191(3) 0.0469(7) Uani d . 1
H H1 0.2841 0.9403 0.8467 0.056 Uiso calc R 1
C C3 0.34059(13) 0.89508(18) 0.9366(3) 0.0573(9) Uani d . 1
H H2 0.3539 0.8694 0.8773 0.069 Uiso calc R 1
C C4 0.36233(14) 0.89255(17) 1.0430(4) 0.0572(9) Uani d . 1
C C5 0.34323(17) 0.9276(2) 1.1350(4) 0.0621(10) Uani d . 1
H H3 0.3591 0.9249 1.2063 0.074 Uiso calc R 1
C C6 0.29992(14) 0.96660(19) 1.1179(3) 0.0545(8) Uani d . 1
H H4 0.2852 0.9895 1.1789 0.065 Uiso calc R 1
C C7 0.17595(10) 0.96841(14) 0.9710(3) 0.0440(6) Uani d . 1
H H5 0.1834 0.9395 0.9067 0.053 Uiso calc R 1
H H6 0.1746 0.9413 1.0395 0.053 Uiso calc R 1
C C8 0.12325(12) 1.00291(16) 0.9529(2) 0.0380(8) Uani d . 1
C C9 -0.03579(12) 1.03376(16) 0.7185(3) 0.0424(7) Uani d . 1
H H7 -0.0610 1.0576 0.7583 0.051 Uiso calc R 1
C C10 -0.03732(13) 1.03504(17) 0.6005(3) 0.0428(7) Uani d . 1
H H8 -0.0632 1.0592 0.5634 0.051 Uiso calc R 1
C C11 0.0000 1.0000 0.5360(7) 0.0386(15) Uani d S 1
C C12 0.0000 1.0000 0.4100(6) 0.0365(15) Uani d S 1
C C13 0.04492(13) 1.0104(2) 0.3517(3) 0.0501(9) Uani d . 1
H H9 0.0762 1.0168 0.3904 0.060 Uiso calc R 1
C C14 0.04330(13) 1.01123(18) 0.2342(4) 0.0497(8) Uani d . 1
H H10 0.0738 1.0200 0.1941 0.060 Uiso calc R 1
Cd Cd1 0.0000 1.0000 0.97656(3) 0.03051(7) Uani d S 1
Cl Cl1 0.41728(5) 0.84252(7) 1.06118(18) 0.1051(5) Uani d . 1
N N1 0.0000 1.0000 0.7792(5) 0.0397(13) Uani d S 1
N N2 0.0000 1.0000 0.1761(5) 0.0363(12) Uani d S 1
O O1 0.21608(10) 1.06206(14) 1.0980(3) 0.0711(8) Uani d . 1
O O2 0.12289(9) 1.05949(13) 0.9125(3) 0.0610(6) Uani d . 1
O O3 0.08505(7) 0.96899(10) 0.9828(2) 0.0439(4) Uani d . 1
O O4 -0.03001(8) 0.88990(9) 0.9748(2) 0.0460(4) Uani d . 1
H H12 -0.0111 0.8637 0.9356 0.069 Uiso d R 1
H H11 -0.0602 0.8994 0.9497 0.069 Uiso d R 1
S S1 0.22630(3) 1.02914(3) 0.98480(9) 0.04591(17) Uani d . 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'
Cd Cd -0.8075 1.2024 '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'
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'
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 . . 120.7(3)
C6 C1 S1 . . 120.0(2)
C2 C1 S1 . . 119.2(2)
C3 C2 C1 . . 119.5(3)
C3 C2 H1 . . 120.2
C1 C2 H1 . . 120.2
C4 C3 C2 . . 118.6(3)
C4 C3 H2 . . 120.7
C2 C3 H2 . . 120.7
C3 C4 C5 . . 123.3(3)
C3 C4 Cl1 . . 117.6(3)
C5 C4 Cl1 . . 119.2(3)
C6 C5 C4 . . 117.8(4)
C6 C5 H3 . . 121.1
C4 C5 H3 . . 121.1
C5 C6 C1 . . 120.1(4)
C5 C6 H4 . . 120.0
C1 C6 H4 . . 120.0
C8 C7 S1 . . 110.0(2)
C8 C7 H5 . . 109.7
S1 C7 H5 . . 109.7
C8 C7 H6 . . 109.7
S1 C7 H6 . . 109.7
H5 C7 H6 . . 108.2
O2 C8 O3 . . 127.4(3)
O2 C8 C7 . . 118.5(3)
O3 C8 C7 . . 114.1(3)
N1 C9 C10 . . 123.8(4)
N1 C9 H7 . . 118.1
C10 C9 H7 . . 118.1
C9 C10 C11 . . 120.5(4)
C9 C10 H8 . . 119.8
C11 C10 H8 . . 119.8
C10 C11 C10 . 2_575 115.2(6)
C10 C11 C12 . . 122.4(3)
C10 C11 C12 2_575 . 122.4(3)
C13 C12 C13 2_575 . 119.6(6)
C13 C12 C11 2_575 . 120.2(3)
C13 C12 C11 . . 120.2(3)
C12 C13 C14 . . 118.6(4)
C12 C13 H9 . . 120.7
C14 C13 H9 . . 120.7
N2 C14 C13 . . 122.5(4)
N2 C14 H10 . . 118.8
C13 C14 H10 . . 118.8
O3 Cd1 O3 2_575 . 176.31(13)
O3 Cd1 N1 2_575 . 91.84(6)
O3 Cd1 N1 . . 91.84(6)
O3 Cd1 N2 2_575 1_556 88.16(6)
O3 Cd1 N2 . 1_556 88.16(6)
N1 Cd1 N2 . 1_556 180.000(4)
O3 Cd1 O4 2_575 . 86.77(7)
O3 Cd1 O4 . . 93.26(7)
N1 Cd1 O4 . . 89.50(6)
N2 Cd1 O4 1_556 . 90.50(6)
O3 Cd1 O4 2_575 2_575 93.26(7)
O3 Cd1 O4 . 2_575 86.77(7)
N1 Cd1 O4 . 2_575 89.50(6)
N2 Cd1 O4 1_556 2_575 90.50(6)
O4 Cd1 O4 . 2_575 179.00(12)
C9 N1 C9 . 2_575 116.2(6)
C9 N1 Cd1 . . 121.9(3)
C9 N1 Cd1 2_575 . 121.9(3)
C14 N2 C14 2_575 . 118.1(6)
C14 N2 Cd1 2_575 1_554 120.9(3)
C14 N2 Cd1 . 1_554 120.9(3)
C8 O3 Cd1 . . 126.71(19)
Cd1 O4 H12 . . 113.7
Cd1 O4 H11 . . 95.2
H12 O4 H11 . . 118.2
O1 S1 C7 . . 104.72(17)
O1 S1 C1 . . 105.57(16)
C7 S1 C1 . . 96.59(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.384(5)
C1 C2 . 1.384(4)
C1 S1 . 1.787(3)
C2 C3 . 1.374(5)
C2 H1 . 0.9300
C3 C4 . 1.366(5)
C3 H2 . 0.9300
C4 C5 . 1.376(6)
C4 Cl1 . 1.745(3)
C5 C6 . 1.375(5)
C5 H3 . 0.9300
C6 H4 . 0.9300
C7 C8 . 1.535(4)
C7 S1 . 1.785(3)
C7 H5 . 0.9700
C7 H6 . 0.9700
C8 O2 . 1.232(4)
C8 O3 . 1.244(4)
C9 N1 . 1.345(5)
C9 C10 . 1.382(5)
C9 H7 . 0.9300
C10 C11 . 1.408(5)
C10 H8 . 0.9300
C11 C10 2_575 1.408(5)
C11 C12 . 1.475(5)
C12 C13 2_575 1.356(5)
C12 C13 . 1.356(5)
C13 C14 . 1.377(6)
C13 H9 . 0.9300
C14 N2 . 1.322(5)
C14 H10 . 0.9300
Cd1 O3 2_575 2.2712(19)
Cd1 O3 . 2.2712(19)
Cd1 N1 . 2.310(6)
Cd1 N2 1_556 2.336(6)
Cd1 O4 . 2.344(2)
Cd1 O4 2_575 2.344(2)
N1 C9 2_575 1.345(5)
N2 C14 2_575 1.322(5)
N2 Cd1 1_554 2.336(6)
O1 S1 . 1.504(3)
O4 H12 . 0.8500
O4 H11 . 0.8500
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_544 0.85 1.86 2.710(3) 175.4
O4 H12 S1 7_544 0.85 3.04 3.841(2) 158.8
O4 H11 O2 2_575 0.85 1.86 2.692(3) 165.6
