<i>catena</i>-Poly[[diaquabis[(4-nitrophenylsulfinyl)acetato-κ<i>O</i>]zinc(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Hou, Yan-Jun; Yu, Ying-Hui; Sun, Zhi-Zhong; Li, Bai-Yan; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m1530–m1530; doi:10.1107/S1600536807020260

data_2213467
_publ_section_title
<i>catena</i>-Poly[[diaquabis[(4-nitrophenylsulfinyl)acetato-\k<i>O</i>]zinc(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           LH2371
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1530
_journal_page_last               m1530
_journal_paper_doi               10.1107/S1600536807020260
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H6 N O5 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C26 H24 N4 O12 S2 Zn'
_chemical_formula_sum            'C26 H24 N4 O12 S2 Zn'
_chemical_formula_weight         713.98
_chemical_name_systematic
;
catena-Poly[[diaquabis[(4-nitrophenylsulfinyl)acetato-\kO]zinc(II)]-
\m-4,4'-bipyridine-\k^2^N: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                   20.079(4)
_cell_length_b                   25.646(5)
_cell_length_c                   11.485(2)
_cell_measurement_reflns_used    12942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      6.28
_cell_volume                     5914.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14073
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_correction_T_min  0.7612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.315
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.022(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.047P)^2^+4.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                3138
_reflns_number_total             3335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2371.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        5914(2)
_cod_database_code               2213467
_cod_database_fobs_code          2213467