(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''-Pentamethyldiethylenetriamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trithiocyanurato-κ^2^<i>N</i>,<i>S</i>)zinc(II)
Marek, Jaromír; Trávníček, Zdeněk; Čermáková, Šárka; Acta Crystallographica Section E 63 (2007) m725–m727; doi:10.1107/S1600536807006484

data_2212610
_publ_section_title
(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''-Pentamethyldiethylenetriamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trithiocyanurato-\k^2^<i>N</i>,<i>S</i>)zinc(II)
_journal_coeditor_code           HY2046
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m725
_journal_page_last               m727
_journal_paper_doi               10.1107/S1600536807006484
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C9 H23 N3) (C3 H N3 S3)]'
_chemical_formula_moiety         'C12 H24 N6 S3 Zn'
_chemical_formula_sum            'C12 H24 N6 S3 Zn'
_chemical_formula_weight         413.92
_chemical_name_systematic
;(N,N,N',N'',N''-Pentamethyldiethylenetriamine-\k^3^N,N',N'')(trithiocyanurato-
\k^2^N,S)zinc(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.694(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6748(10)
_cell_length_b                   9.3292(7)
_cell_length_c                   16.2528(17)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.58
_cell_volume                     1785.7(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 and DIAMOND'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 CCD area-detector'
_diffrn_measurement_method       'rotation method, \w'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7920
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0275P)^2^+10P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2977
_reflns_number_total             3134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212610
_cod_database_fobs_code          2212610