Bis[triaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)isonicotinatozinc(II)] bis(isonicotinate) diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)bis(isonicotinato)zinc(II) tetrahydrate
Bing-Xin Liu; Hui-Gen Yan; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m1969–m1971; doi:10.1107/S1600536806028728

data_2209740
_publ_section_title
;
 Bis[triaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)isonicotinatozinc(II)]
 bis(isonicotinate)
 diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)bis(isonicotinato)zinc(II)
 tetrahydrate
;
_journal_coeditor_code           AT2065
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1969
_journal_page_last               m1971
_journal_paper_doi               10.1107/S1600536806028728
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Zn (C6 H4 N O2) (C6 H6 N4 S2) (H2 O)3]2 (C6 H4 N O2)2.
[Zn (C6 H4 N O2)2 (C6 H6 N4 S2) (H2 O)2], 4H2 O
;
_chemical_formula_moiety
'2C12 H16 N5 O5 S2 Zn +, 2C6 H4 N O2 -, C18 H18 N6 O6 S2 Zn, 4H2 O'
_chemical_formula_sum            'C54 H66 N18 O24 S6 Zn3'
_chemical_formula_weight         1739.72
_chemical_name_systematic
;
Bis[triaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)isonicotinatozinc(II)]
bis(isonicotinate)
diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)bis(isonicotinato)zinc(II)
tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.967(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.196(3)
_cell_length_b                   10.1184(9)
_cell_length_c                   20.4410(17)
_cell_measurement_reflns_used    4950
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     7080.0(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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 <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17955
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.048P)^2^+6.9519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                5136
_reflns_number_total             6224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_cell_volume        7079.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209740
_cod_database_fobs_code          2209740