<i>catena</i>-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-κ<i>O</i>]zinc(II)]-μ-4,4'bipyridine-κ^2^<i>N</i>:<i>N</i>']
Hou, Yan-Jun; Li, Bai-Yan; Yu, Ying-Hui; Sun, Zhi-Zhong; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m1838–m1838; doi:10.1107/S1600536807025299

data_2214346
_publ_section_title
<i>catena</i>-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-\k<i>O</i>]zinc(II)]-\m-4,4'bipyridine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           NG2270
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1838
_journal_page_last               m1838
_journal_paper_doi               10.1107/S1600536807025299
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (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 Zn'
_chemical_formula_sum            'C26 H24 Cl2 N2 O8 S2 Zn'
_chemical_formula_weight         692.86
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquabis[(4-chlorophenylsulfinyl)acetato-\k<i>O</i>]\
zinc(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_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                   20.194(5)
_cell_length_b                   25.528(8)
_cell_length_c                   11.458(6)
_cell_measurement_reflns_used    12841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      6.30
_cell_volume                     5907(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation &Rigaku, 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14000
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack (1983), from 1371 Friedel pairs'
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0241
_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/[\s^2^(Fo^2^)+(0.0385P)^2^+0.7396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                2962
_reflns_number_total             3142
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2270.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               2214346
_cod_database_fobs_code          2214346