Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N,N</i>')(oxydiacetato-κ^3^<i>O,O</i>',<i>O</i>'')zinc(II) dihydrate
Hong Li; Yue Luo; Duan-Jun Xu; Jing-Yun Wu; Michael Y. Chiang; Acta Crystallographica Section E 59 (2003) m622–m624; doi:10.1107/S1600536803015630

data_2202952
_publ_section_title
;Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N,N</i>')(oxydiacetato-\k^3^<i>O,O</i>',<i>O</i>'')zinc(II)
 dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m622
_journal_page_last               m624
_journal_paper_doi               10.1107/S1600536803015630
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C4 H4 O5) (C6 H6 N4 S2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C10 H12 N4 O6 S2 Zn, 2H2 O'
_chemical_formula_sum            'C10 H16 N4 O8 S2 Zn'
_chemical_formula_weight         449.76
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.907(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.682(4)
_cell_length_b                   10.083(3)
_cell_length_c                   11.1718(17)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      4.8
_cell_volume                     1777.8(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3688
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.164
_refine_ls_R_factor_gt           0.054
_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/[\s^2^(Fo^2^)+(0.0885P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.144
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                1589
_reflns_number_total             3496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202952
_cod_database_fobs_code          2202952