Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(thiodiacetato-<i>O</i>,<i>O</i>',<i>S</i>)zinc(II) Tetrahydrate
Baggio, R.; Perec, M.; Garland, M. T.; Acta Crystallographica Section C 52 (1996) 2457–2460; doi:10.1107/S0108270196007329

data_2005498
_publ_section_title
;Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(thiodiacetato-<i>O</i>,<i>O</i>',<i>S</i>)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       \w/2\q
_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/[\s^2^(Fo^2^)+(0.0320P)^2^+0.5598P] where P=(Fo^2^+2Fc^2^)/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