#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/84/2218479.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_2218479
loop_
_publ_author_name
'Yu, Ying-Hui'
'He, Chuan'
'Hou, Guang-Feng'
'Gao, Jin-Sheng'
'Zhang, Hong-Kun'
_publ_section_title
catena-Poly[[tetraaquazinc(II)]-μ-1,3,4-thiadiazol-2,5-diyldithiodiacetato-κ²O:O']
_journal_coeditor_code           NG2446
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m794
_journal_paper_doi               10.1107/S1600536808013251
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C6 H4 N2 O4 S3) (H2 O)4]'
_chemical_formula_moiety         'Zn (C6 H4 N2 O4 S3) (H2 O)4'
_chemical_formula_sum            'C6 H12 N2 O8 S3 Zn'
_chemical_formula_weight         401.73
_chemical_name_systematic
;
catena-Poly[[tetraaquazinc(II)]-μ-1,3,4-thiadiazol-2,5-\
diyldithiodiacetato-κ²O:O']
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1554(10)
_cell_length_b                   9.5043(19)
_cell_length_c                   13.627(3)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     665.3(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6408
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.6753
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.325
_refine_ls_abs_structure_details 'Flack (1983), 1151 Friedel pairs'
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0210
_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/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                2624
_reflns_number_total             2774
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2446.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      'P 21'
_cod_database_code               2218479
_cod_database_fobs_code          2218479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C C1 -0.1447(4) 0.4252(3) 1.17156(18) 0.0201(5) Uani d . 1
C C2 -0.3790(4) 0.4114(3) 1.09577(18) 0.0218(5) Uani d . 1
H H1 -0.5359 0.4172 1.1301 0.026 Uiso calc R 1
H H2 -0.3749 0.3184 1.0665 0.026 Uiso calc R 1
C C3 -0.1709(4) 0.4813(2) 0.92174(18) 0.0199(5) Uani d . 1
C C4 0.1357(4) 0.3689(2) 0.82727(18) 0.0213(5) Uani d . 1
C C5 0.4372(4) 0.3491(3) 0.67199(16) 0.0211(4) Uani d . 1
H H3 0.4337 0.4499 0.6833 0.025 Uiso calc R 1
H H4 0.6113 0.3248 0.6558 0.025 Uiso calc R 1
C C6 0.2476(4) 0.3147(2) 0.58475(18) 0.0207(5) Uani d . 1
N N1 -0.1311(4) 0.5509(2) 0.84268(16) 0.0278(5) Uani d . 1
N N2 0.0486(4) 0.4848(2) 0.78684(16) 0.0280(5) Uani d . 1
O O1 -0.1686(3) 0.3552(2) 1.24944(12) 0.0262(4) Uani d . 1
O O2 0.0419(3) 0.5006(2) 1.15424(13) 0.0272(4) Uani d . 1
O O3 0.0336(3) 0.2622(2) 0.59581(14) 0.0328(4) Uani d . 1
O O4 0.3282(3) 0.3463(3) 0.50187(11) 0.0275(3) Uani d . 1
O O5 -0.0626(3) 0.14243(19) 0.39464(14) 0.0290(4) Uani d . 1
H H5 -0.0598 0.0891 0.3447 0.044 Uiso d R 1
H H6 0.0049 0.1028 0.4466 0.044 Uiso d R 1
O O6 -0.2103(3) 0.45593(19) 0.44603(14) 0.0279(4) Uani d . 1
H H7 -0.3137 0.5040 0.4074 0.042 Uiso d R 1
H H8 -0.3032 0.3988 0.4759 0.042 Uiso d R 1
O O7 0.2564(3) 0.54165(19) 0.33802(14) 0.0274(4) Uani d . 1
H H9 0.2034 0.5402 0.2772 0.041 Uiso d R 1
H H10 0.1894 0.6112 0.3658 0.041 Uiso d R 1
O O8 0.3690(3) 0.2453(2) 0.29289(14) 0.0291(4) Uani d . 1
H H11 0.5185 0.2761 0.2817 0.044 Uiso d R 1
H H12 0.3081 0.1896 0.2479 0.044 Uiso d R 1
S S1 -0.40220(11) 0.53897(6) 0.99806(5) 0.02380(13) Uani d . 1
S S2 0.00595(10) 0.32704(7) 0.93689(4) 0.02359(12) Uani d . 1
S S3 0.37405(12) 0.26074(7) 0.78411(5) 0.02603(14) Uani d . 1
Zn Zn1 0.09545(4) 0.34105(3) 0.374965(19) 0.02112(7) Uani d . 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'
Zn Zn 0.2839 1.4301 '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'
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
O2 C1 O1 . . 126.5(2)
O2 C1 C2 . . 120.2(2)
O1 C1 C2 . . 113.2(2)
C1 C2 S1 . . 116.27(17)
C1 C2 H1 . . 108.2
S1 C2 H1 . . 108.2
C1 C2 H2 . . 108.2
S1 C2 H2 . . 108.2
H1 C2 H2 . . 107.4
N1 C3 S2 . . 114.44(18)
N1 C3 S1 . . 120.11(17)
S2 C3 S1 . . 125.31(14)
N2 C4 S2 . . 114.60(17)
N2 C4 S3 . . 125.98(19)
S2 C4 S3 . . 119.35(13)
C6 C5 S3 . . 114.60(17)
C6 C5 H3 . . 108.6
S3 C5 H3 . . 108.6
C6 C5 H4 . . 108.6
S3 C5 H4 . . 108.6
H3 C5 H4 . . 107.6
O3 C6 O4 . . 124.6(2)
O3 C6 C5 . . 121.2(2)
O4 C6 C5 . . 114.17(19)
C3 N1 N2 . . 112.4(2)
C4 N2 N1 . . 111.9(2)
C1 O1 Zn1 . 1_556 127.90(15)
C6 O4 Zn1 . . 122.62(14)
Zn1 O5 H5 . . 113.8
Zn1 O5 H6 . . 111.8
H5 O5 H6 . . 111.7
Zn1 O6 H7 . . 115.4
Zn1 O6 H8 . . 110.2
H7 O6 H8 . . 106.9
Zn1 O7 H9 . . 96.6
Zn1 O7 H10 . . 113.9
H9 O7 H10 . . 109.7
Zn1 O8 H11 . . 127.7
Zn1 O8 H12 . . 115.7
H11 O8 H12 . . 111.7
C3 S1 C2 . . 102.97(11)
C3 S2 C4 . . 86.59(11)
C4 S3 C5 . . 101.23(12)
O4 Zn1 O8 . . 95.17(7)
O4 Zn1 O5 . . 97.06(8)
O8 Zn1 O5 . . 87.88(7)
O4 Zn1 O1 . 1_554 173.48(9)
O8 Zn1 O1 . 1_554 90.71(7)
O5 Zn1 O1 . 1_554 85.94(7)
O4 Zn1 O7 . . 88.02(8)
O8 Zn1 O7 . . 88.26(7)
O5 Zn1 O7 . . 173.88(8)
O1 Zn1 O7 1_554 . 89.36(7)
O4 Zn1 O6 . . 90.40(7)
O8 Zn1 O6 . . 173.27(8)
O5 Zn1 O6 . . 95.18(7)
O1 Zn1 O6 1_554 . 83.55(7)
O7 Zn1 O6 . . 88.17(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.238(3)
C1 O1 . 1.267(3)
C1 C2 . 1.527(3)
C2 S1 . 1.797(2)
C2 H1 . 0.9700
C2 H2 . 0.9700
C3 N1 . 1.295(3)
C3 S2 . 1.730(2)
C3 S1 . 1.736(2)
C4 N2 . 1.295(3)
C4 S2 . 1.734(2)
C4 S3 . 1.742(2)
C5 C6 . 1.510(3)
C5 S3 . 1.797(2)
C5 H3 . 0.9700
C5 H4 . 0.9700
C6 O3 . 1.231(3)
C6 O4 . 1.272(3)
N1 N2 . 1.397(3)
O1 Zn1 1_556 2.0989(17)
O4 Zn1 . 2.0209(17)
O5 Zn1 . 2.0824(18)
O5 H5 . 0.8500
O5 H6 . 0.8500
O6 Zn1 . 2.2072(17)
O6 H7 . 0.8500
O6 H8 . 0.8500
O7 Zn1 . 2.1557(18)
O7 H9 . 0.8501
O7 H10 . 0.8500
O8 Zn1 . 2.0815(17)
O8 H11 . 0.8500
O8 H12 . 0.8500
Zn1 O1 1_554 2.0989(17)
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
O5 H6 O3 . 0.85 2.53 2.971(3) 113.3
O5 H6 O6 2_546 0.85 2.23 3.053(3) 164.7
O5 H5 N2 2_546 0.85 2.05 2.897(3) 172.3
O6 H8 O4 1_455 0.85 2.02 2.762(2) 144.7
O6 H7 O7 1_455 0.85 2.36 3.116(3) 147.9
O7 H10 O3 2_556 0.85 1.94 2.770(3) 165.7
O7 H9 O1 1_554 0.85 2.61 2.992(2) 109.0
O7 H9 O2 1_554 0.85 1.85 2.680(3) 166.2
O8 H12 N1 2_546 0.85 1.98 2.819(3) 171.6
O8 H11 O1 1_654 0.85 1.87 2.713(2) 174.9
