#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230719.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_2230719
loop_
_publ_author_name
'Wang, Zhi-Chao'
'Ding, Bo'
'Wang, Xiu-Guang'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Poly[aquabis[μ₂-2-(pyridin-4-ylsulfanyl)acetato]zinc]
;
_journal_coeditor_code           IM2292
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m995
_journal_paper_doi               10.1107/S1600536811024512
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H6 N O2 S)2 (H2 O)]'
_chemical_formula_moiety         'C14 H14 N2 O5 S2 Zn'
_chemical_formula_sum            'C14 H14 N2 O5 S2 Zn'
_chemical_formula_weight         419.76
_chemical_name_systematic
;
Poly[aquabis[μ₂-2-(pyridin-4-ylsulfanyl)acetato]zinc]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.393(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.057(3)
_cell_length_b                   6.3709(10)
_cell_length_c                   15.630(3)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.62
_cell_volume                     1591.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.7580
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+2.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1308
_reflns_number_total             1403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2292.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230719
_cod_database_fobs_code          2230719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.5000 0.96825(6) 0.2500 0.03315(15) Uani d S 1 2 . .
S S1 0.12091(5) 0.98792(11) 0.03086(5) 0.0547(2) Uani d . 1 1 . .
N N1 0.37305(12) 0.9762(3) 0.19086(13) 0.0350(4) Uani d . 1 1 . .
O O1 0.03140(13) 0.7681(4) 0.16602(14) 0.0766(7) Uani d . 1 1 . .
O O2 0.05159(15) 0.4525(4) 0.12413(14) 0.0710(7) Uani d . 1 1 . .
O O3 0.5000 0.6356(4) 0.2500 0.0511(7) Uani d S 1 2 . .
H H3' 0.4845 0.5927 0.2954 0.077 Uiso d R 1 1 . .
C C1 0.21478(15) 0.9755(4) 0.09745(16) 0.0366(5) Uani d . 1 1 . .
C C2 0.24687(15) 0.7966(4) 0.13868(17) 0.0429(6) Uani d . 1 1 . .
H H2 0.2162 0.6726 0.1360 0.051 Uiso calc R 1 1 . .
C C3 0.32493(15) 0.8043(4) 0.18384(17) 0.0445(6) Uani d . 1 1 . .
H H3 0.3454 0.6825 0.2111 0.053 Uiso calc R 1 1 . .
C C4 0.34017(16) 1.1504(4) 0.15408(17) 0.0432(6) Uani d . 1 1 . .
H H4 0.3713 1.2735 0.1597 0.052 Uiso calc R 1 1 . .
C C5 0.26277(16) 1.1574(4) 0.10832(18) 0.0458(6) Uani d . 1 1 . .
H H5 0.2425 1.2835 0.0846 0.055 Uiso calc R 1 1 . .
C C6 0.08449(15) 0.7230(4) 0.02936(15) 0.0384(5) Uani d . 1 1 . .
H H6A 0.0389 0.7099 -0.0156 0.046 Uiso calc R 1 1 . .
H H6B 0.1294 0.6325 0.0142 0.046 Uiso calc R 1 1 . .
C C7 0.05446(15) 0.6435(5) 0.11276(16) 0.0481(7) Uani d . 1 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
_geom_angle_publ_flag
O3 Zn1 N1 . . 91.34(5) ?
O3 Zn1 N1 . 2_655 91.34(5) ?
N1 Zn1 N1 . 2_655 177.32(10) ?
O3 Zn1 O2 . 4 87.40(6) ?
N1 Zn1 O2 . 4 87.95(8) ?
N1 Zn1 O2 2_655 4 92.17(8) ?
O3 Zn1 O2 . 3 87.40(6) ?
N1 Zn1 O2 . 3 92.17(8) ?
N1 Zn1 O2 2_655 3 87.96(8) ?
O2 Zn1 O2 4 3 174.79(13) ?
O3 Zn1 O1 . 4 142.81(5) ?
N1 Zn1 O1 . 4 88.69(8) ?
N1 Zn1 O1 2_655 4 89.18(7) ?
O2 Zn1 O1 4 4 55.43(8) ?
O2 Zn1 O1 3 4 129.77(8) ?
O3 Zn1 O1 . 3 142.81(5) ?
N1 Zn1 O1 . 3 89.18(7) ?
N1 Zn1 O1 2_655 3 88.69(8) ?
O2 Zn1 O1 4 3 129.78(8) ?
O2 Zn1 O1 3 3 55.43(8) ?
O1 Zn1 O1 4 3 74.38(11) ?
C1 S1 C6 . . 103.16(11) ?
C4 N1 C3 . . 116.3(2) ?
C4 N1 Zn1 . . 121.53(16) ?
C3 N1 Zn1 . . 122.05(16) ?
C7 O1 Zn1 . 3_445 87.0(2) ?
C7 O2 Zn1 . 3_445 96.1(2) ?
Zn1 O3 H3' . . 109.5 ?
C2 C1 C5 . . 116.8(2) ?
C2 C1 S1 . . 125.16(19) ?
C5 C1 S1 . . 118.04(19) ?
C3 C2 C1 . . 119.3(2) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
N1 C3 C2 . . 124.1(2) ?
N1 C3 H3 . . 118.0 ?
C2 C3 H3 . . 118.0 ?
N1 C4 C5 . . 123.5(2) ?
N1 C4 H4 . . 118.2 ?
C5 C4 H4 . . 118.2 ?
C4 C5 C1 . . 119.9(2) ?
C4 C5 H5 . . 120.0 ?
C1 C5 H5 . . 120.0 ?
C7 C6 S1 . . 115.73(18) ?
C7 C6 H6A . . 108.3 ?
S1 C6 H6A . . 108.3 ?
C7 C6 H6B . . 108.3 ?
S1 C6 H6B . . 108.3 ?
H6A C6 H6B . . 107.4 ?
O2 C7 O1 . . 121.4(3) ?
O2 C7 C6 . . 118.2(3) ?
O1 C7 C6 . . 120.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 2.119(3) ?
Zn1 N1 . 2.158(2) ?
Zn1 N1 2_655 2.158(2) ?
Zn1 O2 4 2.208(3) ?
Zn1 O2 3 2.208(3) ?
Zn1 O1 4 2.398(3) ?
Zn1 O1 3 2.398(3) ?
S1 C1 . 1.751(2) ?
S1 C6 . 1.786(3) ?
N1 C4 . 1.336(3) ?
N1 C3 . 1.338(3) ?
O1 C7 . 1.232(4) ?
O1 Zn1 3_445 2.398(3) ?
O2 C7 . 1.231(4) ?
O2 Zn1 3_445 2.208(3) ?
O3 H3' . 0.8200 ?
C1 C2 . 1.384(3) ?
C1 C5 . 1.393(3) ?
C2 C3 . 1.380(3) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.519(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
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
O3 H3' O1 4_545 0.82 2.18 2.754(3) 128
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Zn1 N1 C4 . . . . -163.91(19) ?
N1 Zn1 N1 C4 2_655 . . . 16.09(19) ?
O2 Zn1 N1 C4 4 . . . 108.7(2) ?
O2 Zn1 N1 C4 3 . . . -76.5(2) ?
O1 Zn1 N1 C4 4 . . . 53.3(2) ?
O1 Zn1 N1 C4 3 . . . -21.1(2) ?
O3 Zn1 N1 C3 . . . . 11.5(2) ?
N1 Zn1 N1 C3 2_655 . . . -168.5(2) ?
O2 Zn1 N1 C3 4 . . . -75.8(2) ?
O2 Zn1 N1 C3 3 . . . 99.0(2) ?
O1 Zn1 N1 C3 4 . . . -131.3(2) ?
O1 Zn1 N1 C3 3 . . . 154.3(2) ?
C6 S1 C1 C2 . . . . -1.8(3) ?
C6 S1 C1 C5 . . . . 176.2(2) ?
C5 C1 C2 C3 . . . . -3.2(4) ?
S1 C1 C2 C3 . . . . 174.8(2) ?
C4 N1 C3 C2 . . . . 2.8(4) ?
Zn1 N1 C3 C2 . . . . -172.8(2) ?
C1 C2 C3 N1 . . . . 0.0(4) ?
C3 N1 C4 C5 . . . . -2.4(4) ?
Zn1 N1 C4 C5 . . . . 173.3(2) ?
N1 C4 C5 C1 . . . . -0.9(4) ?
C2 C1 C5 C4 . . . . 3.7(4) ?
S1 C1 C5 C4 . . . . -174.5(2) ?
C1 S1 C6 C7 . . . . 70.1(2) ?
Zn1 O2 C7 O1 3_445 . . . -0.1(3) ?
Zn1 O2 C7 C6 3_445 . . . -177.97(17) ?
Zn1 O1 C7 O2 3_445 . . . 0.1(3) ?
Zn1 O1 C7 C6 3_445 . . . 177.9(2) ?
S1 C6 C7 O2 . . . . -159.5(2) ?
S1 C6 C7 O1 . . . . 22.6(3) ?
