(μ~3~-Trithiocyanurato-κ^6^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^:<i>N</i>^5^,<i>S</i>^6^)tris[(<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)] tris(perchlorate)
Marek, Jaromír; Trávníček, Zdeněk; Čermáková, Šárka; Acta Crystallographica Section E 63 (2007) m1411–m1413; doi:10.1107/S1600536807016595

data_2213193
_publ_section_title
;(\m~3~-Trithiocyanurato-\k^6^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^:<i>N</i>^5^,<i>S</i>^6^)tris[(<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)]
 tris(perchlorate)
;
_journal_coeditor_code           BX2070
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_page_last               m1413
_journal_paper_doi               10.1107/S1600536807016595
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn3 (C3 N3 S3) (C9 H23 N3)3] (Cl O4)3'
_chemical_formula_moiety         'C30 H69 N12 S3 Zn3 3+, 3(Cl O4 -)'
_chemical_formula_sum            'C30 H69 Cl3 N12 O12 S3 Zn3'
_chemical_formula_weight         1188.61
_chemical_name_systematic
;\m~3~-Trithiocyanurato-\k^6^N^1^,S^2^:N^3^,S^4^:N^5^,S^6^)tris[(N,N,N',N'',N''-
pentamethyldiethylenetriamine-\k^3^N,N',N'')zinc(II)]
 tris(perchlorate)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.32348(16)
_cell_length_b                   17.32348(16)
_cell_length_c                   17.32348(16)
_cell_measurement_reflns_used    29540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.8469
_cell_measurement_theta_min      2.6170
_cell_volume                     5198.83(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEPIII (Johnson & Burnett, 1996), VMD (Version 1.8.5; Humphrey <i>et
al.</i>,  1996)
and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97, PLATON (Spek, 2003) and DIAMOND
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39533
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'light  yellow'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.608
_refine_ls_abs_structure_details 'Flack (1983), 2548 Friedel pairs????'
_refine_ls_abs_structure_Flack   -0.028(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_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^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                5055
_reflns_number_total             5689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213193
_cod_database_fobs_code          2213193