μ-Trithiocyanurato-κ^4^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^-bis[(<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>'')zinc(II)] perchlorate monohydrate
Trávníček, Zdeněk; Marek, Jaromír; Čermáková, Šárka; Acta Crystallographica Section E 63 (2007) m795–m797; doi:10.1107/S1600536807007349

data_2212553
_publ_section_title
;\m-Trithiocyanurato-\k^4^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^-bis[(<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>'')zinc(II)]
 perchlorate monohydrate
;
_journal_coeditor_code           GG3074
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m795
_journal_page_last               m797
_journal_paper_doi               10.1107/S1600536807007349
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C3 N3 S3) (C9 H23 N3)2] Cl O4, H2 O'
_chemical_formula_moiety         'C21 H46 N9 S3 Zn2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C21 H48 Cl N9 O5 S3 Zn2'
_chemical_formula_weight         769.05
_chemical_name_systematic
;
\m-Trithiocyanurato-\k^4^N^1^,S^2^:N^3^,S^4^-bis[(N,N,N',N'',N''-
pentamethyldiethylenetriamine-\k^3^N,N',N'')zinc(II)] perchlorate monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.064(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7417(13)
_cell_length_b                   12.8812(9)
_cell_length_c                   16.8598(13)
_cell_measurement_reflns_used    5842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.07
_cell_volume                     3330.2(5)
_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 (Brandenburg, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 + CCD'
_diffrn_measurement_method       'rotation method, \w'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0268
_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^)+(0.04P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                5390
_reflns_number_total             5848
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            gg3074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212553
_cod_database_fobs_code          2212553