#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/31/2223167.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_2223167
loop_
_publ_author_name
'Lin, Jing'
'Cai, Wen-Lian'
_publ_section_title
;catena-Poly[[[tetraaquazinc(II)]-μ-4,4'-bipyridine-κ²N:N']
 naphthalene-1,5-disulfonate]
;
_journal_coeditor_code           NG2626
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1088
_journal_paper_doi               10.1107/S1600536809032127
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C10 H8 N2) (H2 O)4] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C10 H16 N2 O6 Zn 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C20 H22 N2 O10 S2 Zn'
_chemical_formula_weight         579.89
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-μ-4,4'-bipyridine-
κ²N:N'] naphthalene-1,5-disulfonate]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.584(3)
_cell_length_b                   7.3948(15)
_cell_length_c                   11.380(2)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1164.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5711
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+1.4457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1302
_reflns_number_total             1421
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2626.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/m'
_cod_database_code               2223167
_cod_database_fobs_code          2223167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.5000 0.5000 0.5000 0.0328(2) Uani d S 1 . .
S S1 0.84039(6) 0.5000 0.70300(8) 0.0323(3) Uani d S 1 . .
O O1W 0.60582(14) 0.7084(3) 0.54834(19) 0.0443(5) Uani d D 1 . .
H H1WA 0.6631(16) 0.698(5) 0.596(2) 0.053 Uiso d D 1 . .
H H1WB 0.605(2) 0.790(4) 0.498(3) 0.053 Uiso d D 1 . .
O O2 0.8672(2) 0.5000 0.5896(2) 0.0451(7) Uani d S 1 . .
O O3 0.78840(14) 0.6629(3) 0.71577(18) 0.0425(5) Uani d . 1 . .
C C1 0.5820(3) 0.5000 0.7822(4) 0.0669(15) Uani d SU 1 . .
H H1A 0.6403 0.5000 0.7651 0.080 Uiso calc SR 1 . .
C C2 0.5848(3) 0.5000 0.9042(4) 0.0647(14) Uani d SU 1 . .
H H2A 0.6440 0.5000 0.9667 0.078 Uiso calc SR 1 . .
C C3 0.4997(3) 0.5000 0.9346(3) 0.0324(8) Uani d S 1 . .
C C4 0.4162(3) 0.5000 0.8359(3) 0.0364(8) Uani d S 1 . .
H H4A 0.3568 0.5000 0.8501 0.044 Uiso calc SR 1 . .
C C5 0.4189(3) 0.5000 0.7155(3) 0.0337(8) Uani d S 1 . .
H H5A 0.3607 0.5000 0.6511 0.040 Uiso calc SR 1 . .
C C6 0.8693(3) 0.5000 0.9887(4) 0.0580(14) Uani d S 1 . .
H H6A 0.8090 0.5000 0.9283 0.070 Uiso calc SR 1 . .
C C7 0.9543(2) 0.5000 0.9528(3) 0.0329(8) Uani d S 1 . .
C C8 0.9520(3) 0.5000 0.8266(3) 0.0338(8) Uani d S 1 . .
C C9 1.0349(3) 0.5000 0.7957(4) 0.0549(13) Uani d S 1 . .
H H9A 1.0322 0.5000 0.7130 0.066 Uiso calc SR 1 . .
C C10 1.1247(3) 0.5000 0.8898(5) 0.080(2) Uani d S 1 . .
H H10A 1.1812 0.5000 0.8684 0.096 Uiso calc SR 1 . .
N N1 0.5005(2) 0.5000 0.6874(3) 0.0371(7) 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
_geom_angle_publ_flag
O1W Zn1 O1W 5_666 . 180.00(9) ?
O1W Zn1 O1W 5_666 6_565 87.13(12) ?
O1W Zn1 O1W . 6_565 92.87(12) ?
O1W Zn1 O1W 5_666 2_656 92.87(12) ?
O1W Zn1 O1W . 2_656 87.13(12) ?
O1W Zn1 O1W 6_565 2_656 180.0000(10) ?
O1W Zn1 N1 5_666 5_666 88.18(8) ?
O1W Zn1 N1 . 5_666 91.82(8) ?
O1W Zn1 N1 6_565 5_666 91.82(8) ?
O1W Zn1 N1 2_656 5_666 88.18(8) ?
O1W Zn1 N1 5_666 . 91.82(8) ?
O1W Zn1 N1 . . 88.18(8) ?
O1W Zn1 N1 6_565 . 88.18(8) ?
O1W Zn1 N1 2_656 . 91.82(8) ?
N1 Zn1 N1 5_666 . 180.0 ?
O3 S1 O3 6_565 . 111.78(18) ?
O3 S1 O2 6_565 . 112.40(11) ?
O3 S1 O2 . . 112.40(11) ?
O3 S1 C8 6_565 . 107.20(10) ?
O3 S1 C8 . . 107.20(10) ?
O2 S1 C8 . . 105.36(17) ?
Zn1 O1W H1WA . . 126(3) ?
Zn1 O1W H1WB . . 120(2) ?
H1WA O1W H1WB . . 108(3) ?
N1 C1 C2 . . 123.5(4) ?
N1 C1 H1A . . 118.2 ?
C2 C1 H1A . . 118.2 ?
C1 C2 C3 . . 120.5(4) ?
C1 C2 H2A . . 119.8 ?
C3 C2 H2A . . 119.8 ?
C4 C3 C2 . . 115.3(3) ?
C4 C3 C3 . 5_667 123.0(4) ?
C2 C3 C3 . 5_667 121.7(4) ?
C3 C4 C5 . . 121.1(3) ?
C3 C4 H4A . . 119.4 ?
C5 C4 H4A . . 119.4 ?
N1 C5 C4 . . 123.1(3) ?
N1 C5 H5A . . 118.4 ?
C4 C5 H5A . . 118.4 ?
C10 C6 C7 5_767 . 120.7(4) ?
C10 C6 H6A 5_767 . 119.7 ?
C7 C6 H6A . . 119.7 ?
C6 C7 C7 . 5_767 118.6(4) ?
C6 C7 C8 . . 122.9(3) ?
C7 C7 C8 5_767 . 118.5(4) ?
C9 C8 C7 . . 121.3(3) ?
C9 C8 S1 . . 117.4(3) ?
C7 C8 S1 . . 121.3(3) ?
C8 C9 C10 . . 119.6(4) ?
C8 C9 H9A . . 120.2 ?
C10 C9 H9A . . 120.2 ?
C6 C10 C9 5_767 . 121.3(4) ?
C6 C10 H10A 5_767 . 119.3 ?
C9 C10 H10A . . 119.3 ?
C5 N1 C1 . . 116.5(3) ?
C5 N1 Zn1 . . 121.4(2) ?
C1 N1 Zn1 . . 122.1(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 O1W 5_666 2.127(2) ?
Zn1 O1W . 2.127(2) ?
Zn1 O1W 6_565 2.127(2) ?
Zn1 O1W 2_656 2.127(2) ?
Zn1 N1 5_666 2.131(3) ?
Zn1 N1 . 2.131(3) ?
S1 O3 6_565 1.455(2) ?
S1 O3 . 1.455(2) ?
S1 O2 . 1.461(3) ?
S1 C8 . 1.784(4) ?
O1W H1WA . 0.846(19) ?
O1W H1WB . 0.83(2) ?
C1 N1 . 1.330(6) ?
C1 C2 . 1.376(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.390(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.372(5) ?
C3 C3 5_667 1.485(6) ?
C4 C5 . 1.383(5) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.326(5) ?
C5 H5A . 0.9300 ?
C6 C10 5_767 1.358(6) ?
C6 C7 . 1.421(5) ?
C6 H6A . 0.9300 ?
C7 C7 5_767 1.424(7) ?
C7 C8 . 1.426(5) ?
C8 C9 . 1.362(6) ?
C9 C10 . 1.406(6) ?
C9 H9A . 0.9300 ?
C10 C6 5_767 1.358(6) ?
C10 H10A . 0.9300 ?
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
_geom_hbond_publ_flag
O1w H1wa O3 . 0.85(2) 1.92(2) 2.763(3) 175(3) yes
O1w H1wb O2 4_656 0.83(2) 1.95(2) 2.768(3) 166(3) yes
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
N1 C1 C2 C3 . . . . 0.000(2) ?
C1 C2 C3 C4 . . . . 0.000(2) ?
C1 C2 C3 C3 . . . 5_667 180.000(2) ?
C2 C3 C4 C5 . . . . 0.0000(10) ?
C3 C3 C4 C5 5_667 . . . 180.0000(10) ?
C3 C4 C5 N1 . . . . 0.000(2) ?
C10 C6 C7 C7 5_767 . . 5_767 0.000(2) ?
C10 C6 C7 C8 5_767 . . . 180.000(2) ?
C6 C7 C8 C9 . . . . 180.000(2) ?
C7 C7 C8 C9 5_767 . . . 0.000(2) ?
C6 C7 C8 S1 . . . . 0.0000(10) ?
C7 C7 C8 S1 5_767 . . . 180.0000(10) ?
O3 S1 C8 C9 6_565 . . . 119.92(10) ?
O3 S1 C8 C9 . . . . -119.92(10) ?
O2 S1 C8 C9 . . . . 0.0 ?
O3 S1 C8 C7 6_565 . . . -60.08(10) ?
O3 S1 C8 C7 . . . . 60.08(10) ?
O2 S1 C8 C7 . . . . 180.0000(10) ?
C7 C8 C9 C10 . . . . 0.000(2) ?
S1 C8 C9 C10 . . . . 180.000(2) ?
C8 C9 C10 C6 . . . 5_767 0.000(2) ?
C4 C5 N1 C1 . . . . 0.000(2) ?
C4 C5 N1 Zn1 . . . . 180.0000(10) ?
C2 C1 N1 C5 . . . . 0.0000(10) ?
C2 C1 N1 Zn1 . . . . 180.0000(10) ?
O1W Zn1 N1 C5 5_666 . . . -46.47(6) ?
O1W Zn1 N1 C5 . . . . 133.53(6) ?
O1W Zn1 N1 C5 6_565 . . . -133.53(6) ?
O1W Zn1 N1 C5 2_656 . . . 46.47(6) ?
N1 Zn1 N1 C5 5_666 . . . 0E1(10) ?
O1W Zn1 N1 C1 5_666 . . . 133.53(6) ?
O1W Zn1 N1 C1 . . . . -46.47(6) ?
O1W Zn1 N1 C1 6_565 . . . 46.47(6) ?
O1W Zn1 N1 C1 2_656 . . . -133.53(6) ?
N1 Zn1 N1 C1 5_666 . . . 18E1(10) ?
