Aqua(thiosulfato-κ^2^<i>O</i>,<i>S</i>)[2,4,6-tri-2-pyridyl-1,3,5-triazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^]zinc(II) hemihydrate
M. Enriqueta Díaz de Vivar; Sergio Baggio; Ricardo Baggio; Acta Crystallographica Section C 62 (2006) m192–m194; doi:10.1107/S0108270106010560

data_2015303
_publ_section_title
;Aqua(thiosulfato-\k^2^<i>O</i>,<i>S</i>)[2,4,6-tri-2-pyridyl-1,3,5-triazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^]zinc(II)
 hemihydrate
;
_journal_coeditor_code           GA3004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m192
_journal_page_last               m194
_journal_paper_doi               10.1107/S0108270106010560
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (S2 O3) (C18 H12 N6) (H2 O)]2 , H2 O'
_chemical_formula_moiety         '2(C18 H14 N6 O4 S2 Zn) , H2 O'
_chemical_formula_sum            'C36 H30 N12 O9 S4 Zn2'
_chemical_formula_weight         1033.70
_chemical_name_systematic
;
Bis[aqua(thiosulfato-\k^2^O,S)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-
\k^3^N,N',N'']zinc(II)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.550(5)
_cell_length_b                   44.57(7)
_cell_length_c                   13.791(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4024(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2000) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Rigaku AFC-6'
_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  0.066
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15672
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0492
_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^)+(0.003P)^2^+7.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                4159
_reflns_number_total             7771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3004.cif
_cod_data_source_block           I
_cod_database_code               2015303
_cod_database_fobs_code          2015303