Two Zn^II^ coordination complexes assembled by trithiocyanuric acid and two different N-donor auxiliary ligands
He, Xiao-Xiao; Guo, Ya-Mei; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614014260

data_2019616
_publ_section_title
;
 Two Zn^II^ coordination complexes assembled by trithiocyanuric acid and
 two different N-donor auxiliary ligands
;
_journal_coeditor_code           WQ3063
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614014260
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C3 H2 N3 S3)2 (C12 H10 N6)2] , 2H2 O'
_chemical_formula_moiety         'C30 H24 N18 S6 Zn, 2H2 O'
_chemical_formula_sum            'C30 H28 N18 O2 S6 Zn'
_chemical_formula_weight         930.43
_chemical_name_systematic
Bis[4-amino-3,5-bis(pyridin-3-yl)-1,2,4-triazole-\k<i>N</i>^3^]bis(trithiocyanurato-\k^2^<i>N</i>,<i>S</i>)zinc(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.543(16)
_cell_angle_beta                 81.089(18)
_cell_angle_gamma                72.256(16)
_cell_formula_units_Z            1
_cell_length_a                   7.7509(4)
_cell_length_b                   10.82530(10)
_cell_length_c                   12.5824(11)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     977.32(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2009)'
_computing_data_collection       'CrystalClear (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury 375R'
_diffrn_measurement_method       'profile data from \w scans'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10320
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0269P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3822
_reflns_number_total             4460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3063sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        977.32(10)
_cod_database_code               2019616
_cod_database_fobs_code          2019616