Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-κ<i>S</i>][2,4,6-tris(pyridin-2-yl)-1,3,5-triazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc dioxane sesquisolvate
Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m319–m320; doi:10.1107/S160053681200671X

data_2233933
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-\k<i>S</i>][2,4,6-tris(pyridin-2-yl)-1,3,5-triazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc
 dioxane sesquisolvate
;
_journal_coeditor_code           LH5418
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m319
_journal_page_last               m320
_journal_paper_doi               10.1107/S160053681200671X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C4 H8 N O S2)2 (C18 H12 N6)], 1.5C4 H8 O2'
_chemical_formula_moiety         'C26 H28 N8 O2 S4 Zn, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C32 H40 N8 O5 S4 Zn'
_chemical_formula_weight         810.33
_chemical_name_systematic
;
Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-\k<i>S</i>][2,4,6-
tris(pyridin-2-yl)-1,3,5-triazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc
dioxane sesquisolvate
;
_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           SHELXL-97
_cell_angle_alpha                107.214(12)
_cell_angle_beta                 105.780(15)
_cell_angle_gamma                100.892(11)
_cell_formula_units_Z            2
_cell_length_a                   11.863(10)
_cell_length_b                   13.019(11)
_cell_length_c                   13.199(11)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.4726
_cell_measurement_theta_min      2.0506
_cell_volume                     1792(3)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and  DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku AFC12/SATURN724'
_diffrn_measurement_method       \w
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+2.9610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                5803
_reflns_number_total             6940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5418.cif
_cod_data_source_block           I
_cod_database_code               2233933
_cod_database_fobs_code          2233933