#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005498.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_2005498
loop_
_publ_author_name
'Baggio, R.'
'Perec, M.'
'Garland, M. T.'
_publ_section_title
;Aqua(2,2'-bipyridyl-N,N')(thiodiacetato-O,O',S)zinc(II)
 Tetrahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2457
_journal_page_last               2460
_journal_paper_doi               10.1107/S0108270196007329
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Zn (C4 H4 O4 S1) (C10 H8 N2) (H2 O)] , 4H2 O'
_chemical_formula_moiety
;
(Zn 2+), (C4 H4 O4 S1 2-), (C10 H8 N2), 5(H2 O)
;
_chemical_formula_sum            'C14 H22 N2 O9 S Zn'
_chemical_formula_weight         459.77
_chemical_name_systematic
;
Aqua(2,2'-bipyridyl-N,N')(thiodiacetato-O,O',S)zinc(II) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.01(1)
_cell_angle_beta                 103.27(1)
_cell_angle_gamma                113.63(1)
_cell_formula_units_Z            2
_cell_length_a                   9.162(2)
_cell_length_b                   10.808(3)
_cell_length_c                   11.627(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     966.8(4)
_computing_cell_refinement       P3/P4/PC
_computing_data_collection       'P3/P4/PC (Siemens, 1991)'
_computing_data_reduction        'XDISK SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP SHELXTL/PC'
_computing_publication_material
;
CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983) and the Cambridge
Structural Database (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω/2θ
_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  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3101
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type
'semi-empirical, \y-scan (XEMP SHELXTL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_obs          0.0221
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0320P)²+0.5598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0583
_refine_ls_wR_factor_obs         0.0575
_reflns_number_observed          2332
_reflns_number_total             2528
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            fg1160.cif
_cod_data_source_block           ZnDS
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (78 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.5598P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.5598P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Zn1 1 0.29789(3) 0.23965(3) 0.10434(2) 0.02557(10) Uani d . Zn
O1 1 0.2981(2) 0.3342(2) 0.27638(14) 0.0358(4) Uani d . O
O2 1 0.2968(2) 0.5060(2) 0.4170(2) 0.0432(4) Uani d . O
S3 1 0.40952(7) 0.50488(6) 0.10746(5) 0.0312(2) Uani d . S
O4 1 -0.0662(2) 0.2967(2) -0.1310(2) 0.0478(5) Uani d . O
O5 1 0.0734(2) 0.2275(2) 0.00125(14) 0.0300(4) Uani d . O
O1W 1 0.1873(2) 0.0478(2) 0.1357(2) 0.0414(4) Uani d D O
H1WA 1 0.2090 0.0483 0.2110 0.054 Uiso d RD H
H1WB 1 0.1077 -0.0340 0.0865 0.054 Uiso d RD H
O2W 1 -0.0863(3) 0.2117(2) -0.3878(2) 0.0629(6) Uani d D O
H2WA 1 -0.0665 0.2606 -0.3133 0.082 Uiso d RD H
H2WB 1 0.0013 0.2475 -0.4078 0.082 Uiso d RD H
O3W 1 -0.2425(3) -0.0664(2) -0.3846(2) 0.0566(5) Uani d D O
H3WA 1 -0.3502 -0.1064 -0.4167 0.074 Uiso d RD H
H3WB 1 -0.1995 0.0150 -0.3939 0.074 Uiso d RD H
O4W 1 -0.4091(3) -0.8000(2) -0.4919(2) 0.0582(5) Uani d D O
H4WA 1 -0.3834 -0.7121 -0.4780 0.076 Uiso d RD H
H4WB 1 -0.3190 -0.8078 -0.4695 0.076 Uiso d RD H
O5W 1 -0.1829(3) -0.2850(2) -0.5196(2) 0.0696(6) Uani d D O
H5WA 1 -0.1917 -0.2152 -0.4784 0.091 Uiso d RD H
H5WB 1 -0.2123 -0.3522 -0.4890 0.091 Uiso d RD H
N1 1 0.5501(2) 0.2690(2) 0.1662(2) 0.0295(4) Uani d . N
N2 1 0.3291(2) 0.1494(2) -0.0674(2) 0.0277(4) Uani d . N
C1 1 0.3220(3) 0.4599(2) 0.3202(2) 0.0315(5) Uani d . C
C2 1 0.3892(4) 0.5683(3) 0.2556(3) 0.0540(8) Uani d . C
H2A 1 0.3153 0.6107 0.2430 0.070 Uiso d R H
H2B 1 0.4990 0.6432 0.3121 0.070 Uiso d R H
C3 1 0.2145(3) 0.4674(3) -0.0060(3) 0.0452(7) Uani d . C
H3A 1 0.2379 0.4839 -0.0793 0.059 Uiso d R H
H3B 1 0.1810 0.5365 0.0278 0.059 Uiso d R H
C4 1 0.0621(3) 0.3194(2) -0.0482(2) 0.0301(5) Uani d . C
C5 1 0.6554(3) 0.3308(3) 0.2860(2) 0.0431(6) Uani d . C
H5A 1 0.6187 0.3702 0.3486 0.056 Uiso d R H
C6 1 0.8142(4) 0.3395(3) 0.3227(3) 0.0574(8) Uani d . C
H6A 1 0.8876 0.3859 0.4091 0.075 Uiso d R H
C7 1 0.8660(3) 0.2813(3) 0.2331(3) 0.0528(7) Uani d . C
H7A 1 0.9751 0.2840 0.2565 0.069 Uiso d R H
C8 1 0.7586(3) 0.2185(3) 0.1094(3) 0.0406(6) Uani d . C
H8A 1 0.7928 0.1784 0.0454 0.053 Uiso d R H
C9 1 0.6016(3) 0.2144(2) 0.0785(2) 0.0278(5) Uani d . C
C10 1 0.4805(3) 0.1531(2) -0.0530(2) 0.0275(5) Uani d . C
C11 1 0.5229(3) 0.1080(3) -0.1557(2) 0.0398(6) Uani d . C
H11A 1 0.6324 0.1127 -0.1437 0.052 Uiso d R H
C12 1 0.4053(4) 0.0567(3) -0.2749(2) 0.0485(7) Uani d . C
H12A 1 0.4322 0.0245 -0.3468 0.063 Uiso d R H
C13 1 0.2504(4) 0.0516(3) -0.2896(2) 0.0477(7) Uani d . C
H13A 1 0.1668 0.0158 -0.3717 0.062 Uiso d R H
C14 1 0.2170(3) 0.0989(3) -0.1840(2) 0.0395(6) Uani d . C
H14A 1 0.1083 0.0957 -0.1946 0.051 Uiso d R H
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O1W 86.25(6) y
O1 Zn1 O5 95.94(6) y
O1W Zn1 O5 96.16(6) y
O1 Zn1 N1 96.96(7) y
O1W Zn1 N1 95.60(7) y
O5 Zn1 N1 163.06(7) y
O1 Zn1 N2 173.37(7) y
O1W Zn1 N2 95.53(7) y
O5 Zn1 N2 90.23(7) y
N1 Zn1 N2 76.52(7) y
O1 Zn1 S3 80.20(5) y
O1W Zn1 S3 165.52(5) y
O5 Zn1 S3 80.33(4) y
N1 Zn1 S3 91.08(5) y
N2 Zn1 S3 98.51(5) y
C1 O1 Zn1 126.88(15) n
C3 S3 C2 103.87(15) n
C3 S3 Zn1 93.62(8) n
C2 S3 Zn1 94.06(9) n
C4 O5 Zn1 125.23(14) n
C5 N1 C9 118.9(2) n
C5 N1 Zn1 124.5(2) n
C9 N1 Zn1 116.55(15) n
C14 N2 C10 118.3(2) n
C14 N2 Zn1 126.4(2) n
C10 N2 Zn1 115.18(14) n
O2 C1 O1 124.3(2) n
O2 C1 C2 115.5(2) n
O1 C1 C2 120.2(2) n
C1 C2 S3 117.8(2) n
C4 C3 S3 118.8(2) n
O4 C4 O5 124.2(2) n
O4 C4 C3 116.2(2) n
O5 C4 C3 119.6(2) n
N1 C5 C6 122.4(3) n
C5 C6 C7 118.8(3) n
C6 C7 C8 119.0(2) n
C9 C8 C7 119.4(2) n
N1 C9 C8 121.5(2) n
N1 C9 C10 115.7(2) n
C8 C9 C10 122.8(2) n
N2 C10 C11 121.5(2) n
N2 C10 C9 115.8(2) n
C11 C10 C9 122.6(2) n
C12 C11 C10 119.1(2) n
C13 C12 C11 119.4(2) n
C12 C13 C14 118.6(2) n
N2 C14 C13 123.0(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2.047(2) y
Zn1 O1W 2.064(2) y
Zn1 O5 2.067(2) y
Zn1 N1 2.124(2) y
Zn1 N2 2.167(2) y
Zn1 S3 2.6180(10) y
O1 C1 1.255(3) y
O2 C1 1.244(3) y
S3 C3 1.792(3) y
S3 C2 1.797(3) y
O4 C4 1.233(3) y
O5 C4 1.273(3) y
N1 C5 1.341(3) y
N1 C9 1.343(3) y
N2 C14 1.340(3) y
N2 C10 1.341(3) y
C1 C2 1.521(3) y
C3 C4 1.522(3) y
C5 C6 1.377(4) y
C6 C7 1.379(4) y
C7 C8 1.381(4) y
C8 C9 1.380(3) y
C9 C10 1.489(3) y
C10 C11 1.391(3) y
C11 C12 1.380(4) y
C12 C13 1.367(4) y
C13 C14 1.379(4) y
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
_geom_torsion_publ_flag
O1W Zn1 O1 C1 -165.8(2) n
O5 Zn1 O1 C1 -70.0(2) n
N1 Zn1 O1 C1 99.0(2) n
N2 Zn1 O1 C1 88.4(6) n
S3 Zn1 O1 C1 9.1(2) n
O1 Zn1 S3 C3 -107.61(11) n
O1W Zn1 S3 C3 -86.8(2) n
O5 Zn1 S3 C3 -9.79(10) n
N1 Zn1 S3 C3 155.52(11) n
N2 Zn1 S3 C3 78.99(11) n
O1 Zn1 S3 C2 -3.41(12) n
O1W Zn1 S3 C2 17.4(2) n
O5 Zn1 S3 C2 94.41(12) n
N1 Zn1 S3 C2 -100.28(12) n
N2 Zn1 S3 C2 -176.82(12) n
O1 Zn1 O5 C4 94.9(2) n
O1W Zn1 O5 C4 -178.3(2) n
N1 Zn1 O5 C4 -44.5(3) n
N2 Zn1 O5 C4 -82.7(2) n
S3 Zn1 O5 C4 15.9(2) n
O1 Zn1 N1 C5 1.1(2) n
O1W Zn1 N1 C5 -85.8(2) n
O5 Zn1 N1 C5 140.4(2) n
N2 Zn1 N1 C5 179.8(2) n
S3 Zn1 N1 C5 81.4(2) n
O1 Zn1 N1 C9 177.46(15) n
O1W Zn1 N1 C9 90.6(2) n
O5 Zn1 N1 C9 -43.2(3) n
N2 Zn1 N1 C9 -3.79(15) n
S3 Zn1 N1 C9 -102.29(15) n
O1 Zn1 N2 C14 -164.4(5) n
O1W Zn1 N2 C14 90.3(2) n
O5 Zn1 N2 C14 -5.9(2) n
N1 Zn1 N2 C14 -175.2(2) n
S3 Zn1 N2 C14 -86.1(2) n
O1 Zn1 N2 C10 11.7(6) n
O1W Zn1 N2 C10 -93.6(2) n
O5 Zn1 N2 C10 170.2(2) n
N1 Zn1 N2 C10 0.91(15) n
S3 Zn1 N2 C10 89.98(15) n
Zn1 O1 C1 O2 169.1(2) n
Zn1 O1 C1 C2 -12.1(3) n
O2 C1 C2 S3 -174.2(2) n
O1 C1 C2 S3 6.8(4) n
C3 S3 C2 C1 94.6(2) n
Zn1 S3 C2 C1 -0.2(2) n
C2 S3 C3 C4 -88.2(2) n
Zn1 S3 C3 C4 6.9(2) n
Zn1 O5 C4 O4 163.2(2) n
Zn1 O5 C4 C3 -16.0(3) n
S3 C3 C4 O4 -176.3(2) n
S3 C3 C4 O5 2.9(3) n
C9 N1 C5 C6 -0.4(4) n
Zn1 N1 C5 C6 175.9(2) n
N1 C5 C6 C7 -0.7(4) n
C5 C6 C7 C8 1.2(4) n
C6 C7 C8 C9 -0.6(4) n
C5 N1 C9 C8 1.0(3) n
Zn1 N1 C9 C8 -175.5(2) n
C5 N1 C9 C10 -177.5(2) n
Zn1 N1 C9 C10 5.9(2) n
C7 C8 C9 N1 -0.5(4) n
C7 C8 C9 C10 177.9(2) n
C14 N2 C10 C11 0.9(3) n
Zn1 N2 C10 C11 -175.6(2) n
C14 N2 C10 C9 178.3(2) n
Zn1 N2 C10 C9 1.8(2) n
N1 C9 C10 N2 -5.1(3) n
C8 C9 C10 N2 176.4(2) n
N1 C9 C10 C11 172.3(2) n
C8 C9 C10 C11 -6.3(3) n
N2 C10 C11 C12 -0.7(3) n
C9 C10 C11 C12 -177.9(2) n
C10 C11 C12 C13 0.1(4) n
C11 C12 C13 C14 0.3(4) n
C10 N2 C14 C13 -0.4(4) n
Zn1 N2 C14 C13 175.6(2) n
C12 C13 C14 N2 -0.2(4) n
