(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>'')copper(II)] tris(perchlorate)
Trávníček, Zdeněk; Marek, Jaromír; Čermáková, Šárka; Acta Crystallographica Section E 63 (2007) m1742–m1743; doi:10.1107/S1600536807024026

data_2213960
_publ_contact_author_address
;
Laboratory of Functional Genomics and Proteomics
Institute of Experimental Biology
Faculty of Science
Masaryk University
Kamenice 5/A2
CZ-625 00 Brno
Czech Republic
;
_publ_contact_author_email       marek@chemi.muni.cz
_publ_contact_author_fax         '+420 549492654'
_publ_contact_author_name        'Jaromir Marek'
_publ_contact_author_phone       '+420 549495740'
_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>'')copper(II)]
 tris(perchlorate)
;
_journal_coeditor_code           SI2015
_journal_date_accepted           2007-05-15
_journal_date_recd_electronic    2007-05-03
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1742
_journal_page_last               m1743
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807024026
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 (C9 H23 N3)3 (C3 N3 S3)] (Cl O4)3'
_chemical_formula_moiety         'C30 H69 Cu3 N12 S3, 3(Cl O4)'
_chemical_formula_sum            'C30 H69 Cl3 Cu3 N12 O12 S3'
_chemical_formula_weight         1183.12
_chemical_name_systematic
;
(\m~3~-Trithiocyanurato-\k^6^<i>N^1^</i>,<i>S^2^</i>:<i>N^3^</i>,<i>S^4^</i>:
<i>N^5^</i>,<i>S^6^</i>)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>)copper(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.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.3590(4)
_cell_length_b                   17.3590(4)
_cell_length_c                   17.3590(4)
_cell_measurement_reflns_used    29540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.8469
_cell_measurement_theta_min      2.6170
_cell_volume                     5230.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
VMD 1.8.5 (Humphrey <i>et al.</i>,  1996) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997),
PLATON (Spek, 2003),
PARST (Nardelli, 1995) and
DIAMOND (Brandenburg, 2006)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 + CCD'
_diffrn_measurement_method       'rotation method, \w--scan'
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38778
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.6800
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.377
_refine_ls_abs_structure_details 'Flack (1983), 1556 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.050(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0325P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2802
_reflns_number_total             3461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_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 (8
times).

'_geom_angle_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 (5
times).

'_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 (16 times).

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

The following automatic conversions were performed:

'_geom_bond_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 (8
times).

'_geom_angle_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 (5
times).

'_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 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213960
_cod_database_fobs_code          2213960