#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213467.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_2213467
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-nitrophenylsulfinyl)acetato-κO]zinc(II)]-μ-4,4'-bipyridine-κ²N:N']
_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)]-
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                   20.079(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       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  0.0266
_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/[σ²(Fo²)+(0.047P)²+4.1913P] where P=(Fo²+2Fc²)/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>2σ(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
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 0.02856(17) 0.72739(13) 0.5181(3) 0.0284(7) Uani d . 1
C C2 0.0666(2) 0.70549(15) 0.4295(3) 0.0362(8) Uani d . 1
H H1 0.0647 0.7189 0.3544 0.043 Uiso calc R 1
C C3 0.10728(19) 0.66355(14) 0.4545(3) 0.0374(9) Uani d . 1
H H2 0.1334 0.6484 0.3969 0.045 Uiso calc R 1
C C4 0.1084(2) 0.64463(14) 0.5672(3) 0.0338(8) Uani d . 1
C C5 0.0714(2) 0.66611(15) 0.6570(3) 0.0398(9) Uani d . 1
H H3 0.0733 0.6524 0.7319 0.048 Uiso calc R 1
C C6 0.0315(2) 0.70887(15) 0.6312(3) 0.0364(8) Uani d . 1
H H4 0.0069 0.7250 0.6897 0.044 Uiso calc R 1
C C7 0.03217(17) 0.83002(12) 0.4745(4) 0.0310(7) Uani d . 1
H H5 0.0590 0.8310 0.5448 0.037 Uiso calc R 1
H H6 0.0614 0.8232 0.4091 0.037 Uiso calc R 1
C C8 -0.00307(18) 0.88235(12) 0.4576(3) 0.0280(7) Uani d . 1
C C9 0.0212(2) 1.04111(14) 0.7267(4) 0.0370(8) Uani d . 1
H H7 0.0369 1.0699 0.6860 0.044 Uiso calc R 1
C C10 0.0210(2) 1.04293(17) 0.8483(4) 0.0414(9) Uani d . 1
H H8 0.0349 1.0729 0.8869 0.050 Uiso calc R 1
C C11 0.0000 1.0000 0.9105(5) 0.0300(13) Uani d S 1
C C12 0.0000 1.0000 1.0404(5) 0.0359(14) Uani d S 1
C C13 0.0321(2) 0.96088(16) 1.1036(4) 0.0383(9) Uani d . 1
H H9 0.0536 0.9338 1.0650 0.046 Uiso calc R 1
C C14 0.03179(19) 0.96264(14) 1.2234(4) 0.0355(8) Uani d . 1
H H10 0.0545 0.9369 1.2643 0.043 Uiso calc R 1
N N1 0.1489(2) 0.59871(17) 0.5925(4) 0.0506(9) Uani d . 1
N N2 0.0000 1.0000 0.6666(4) 0.0264(10) Uani d S 1
N N3 0.0000 1.0000 1.2837(4) 0.0308(11) Uani d S 1
O O1 -0.06561(15) 0.78963(11) 0.5975(3) 0.0472(7) Uani d . 1
O O2 -0.06099(15) 0.88136(10) 0.4182(3) 0.0446(7) Uani d . 1
O O3 0.03031(12) 0.92181(8) 0.4850(2) 0.0302(5) Uani d . 1
O O4 0.1760(2) 0.57580(17) 0.5154(4) 0.0837(12) Uani d U 1
O O5 0.1539(2) 0.58524(18) 0.6938(4) 0.0845(12) Uani d U 1
O O6 0.10205(11) 1.02344(9) 0.4739(2) 0.0324(5) Uani d . 1
H H12 0.1267 1.0044 0.4314 0.049 Uiso d R 1
H H11 0.0976 1.0551 0.4537 0.049 Uiso d R 1
S S2 -0.02931(4) 0.77903(3) 0.48577(9) 0.0311(2) Uani d . 1
Zn Zn1 0.0000 1.0000 0.47672(3) 0.02310(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'
Zn Zn 0.2839 1.4301 '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 . . 121.6(3)
C6 C1 S2 . . 118.3(3)
C2 C1 S2 . . 120.0(3)
C3 C2 C1 . . 119.2(4)
C3 C2 H1 . . 120.4
C1 C2 H1 . . 120.4
C2 C3 C4 . . 118.5(3)
C2 C3 H2 . . 120.7
C4 C3 H2 . . 120.7
C3 C4 C5 . . 123.3(3)
C3 C4 N1 . . 118.5(4)
C5 C4 N1 . . 118.1(3)
C4 C5 C6 . . 117.7(3)
C4 C5 H3 . . 121.1
C6 C5 H3 . . 121.1
C1 C6 C5 . . 119.6(4)
C1 C6 H4 . . 120.2
C5 C6 H4 . . 120.2
C8 C7 S2 . . 109.2(2)
C8 C7 H5 . . 109.8
S2 C7 H5 . . 109.8
C8 C7 H6 . . 109.8
S2 C7 H6 . . 109.8
H5 C7 H6 . . 108.3
O2 C8 O3 . . 127.3(3)
O2 C8 C7 . . 117.3(3)
O3 C8 C7 . . 115.4(3)
N2 C9 C10 . . 122.9(4)
N2 C9 H7 . . 118.5
C10 C9 H7 . . 118.5
C11 C10 C9 . . 119.5(4)
C11 C10 H8 . . 120.3
C9 C10 H8 . . 120.3
C10 C11 C10 2_575 . 117.6(5)
C10 C11 C12 2_575 . 121.2(3)
C10 C11 C12 . . 121.2(3)
C13 C12 C13 2_575 . 117.4(5)
C13 C12 C11 2_575 . 121.3(3)
C13 C12 C11 . . 121.3(3)
C14 C13 C12 . . 119.6(4)
C14 C13 H9 . . 120.2
C12 C13 H9 . . 120.2
N3 C14 C13 . . 122.7(4)
N3 C14 H10 . . 118.6
C13 C14 H10 . . 118.6
O4 N1 O5 . . 122.0(4)
O4 N1 C4 . . 120.3(4)
O5 N1 C4 . . 117.7(4)
C9 N2 C9 . 2_575 117.5(5)
C9 N2 Zn1 . . 121.3(2)
C9 N2 Zn1 2_575 . 121.3(2)
C14 N3 C14 . 2_575 117.9(5)
C14 N3 Zn1 . 1_556 121.0(3)
C14 N3 Zn1 2_575 1_556 121.0(3)
C8 O3 Zn1 . . 127.2(2)
Zn1 O6 H12 . . 113.9
Zn1 O6 H11 . . 100.0
H12 O6 H11 . . 117.0
O1 S2 C1 . . 105.68(17)
O1 S2 C7 . . 105.22(18)
C1 S2 C7 . . 96.11(15)
O3 Zn1 O3 . 2_575 174.79(15)
O3 Zn1 O6 . 2_575 90.57(9)
O3 Zn1 O6 2_575 2_575 89.50(9)
O3 Zn1 O6 . . 89.50(9)
O3 Zn1 O6 2_575 . 90.57(9)
O6 Zn1 O6 2_575 . 178.29(15)
O3 Zn1 N2 . . 87.39(7)
O3 Zn1 N2 2_575 . 87.39(7)
O6 Zn1 N2 2_575 . 90.86(7)
O6 Zn1 N2 . . 90.86(7)
O3 Zn1 N3 . 1_554 92.61(7)
O3 Zn1 N3 2_575 1_554 92.61(7)
O6 Zn1 N3 2_575 1_554 89.14(7)
O6 Zn1 N3 . 1_554 89.14(7)
N2 Zn1 N3 . 1_554 180.000(3)
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 . 1.391(5)
C1 S2 . 1.801(3)
C2 C3 . 1.381(5)
C2 H1 . 0.9300
C3 C4 . 1.383(5)
C3 H2 . 0.9300
C4 C5 . 1.384(6)
C4 N1 . 1.460(5)
C5 C6 . 1.390(5)
C5 H3 . 0.9300
C6 H4 . 0.9300
C7 C8 . 1.530(4)
C7 S2 . 1.803(3)
C7 H5 . 0.9700
C7 H6 . 0.9700
C8 O2 . 1.248(5)
C8 O3 . 1.254(4)
C9 N2 . 1.330(4)
C9 C10 . 1.397(6)
C9 H7 . 0.9300
C10 C11 . 1.379(5)
C10 H8 . 0.9300
C11 C10 2_575 1.379(5)
C11 C12 . 1.492(6)
C12 C13 2_575 1.396(5)
C12 C13 . 1.396(5)
C13 C14 . 1.377(6)
C13 H9 . 0.9300
C14 N3 . 1.343(5)
C14 H10 . 0.9300
N1 O4 . 1.194(6)
N1 O5 . 1.217(6)
N2 C9 2_575 1.330(4)
N2 Zn1 . 2.181(4)
N3 C14 2_575 1.343(5)
N3 Zn1 1_556 2.217(5)
O1 S2 . 1.500(3)
O3 Zn1 . 2.098(2)
O6 Zn1 . 2.136(2)
O6 H12 . 0.8500
O6 H11 . 0.8501
Zn1 O3 2_575 2.098(2)
Zn1 O6 2_575 2.136(2)
Zn1 N3 1_554 2.217(5)
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
O6 H12 O1 7_564 0.85 1.88 2.731(4) 175.7
O6 H11 O2 2_575 0.85 1.83 2.655(4) 162.2
