The structural characterisation and elucidation of the electronic structure of the mononuclear Pt(iii) complex [Pt([9]aneS(3))(2)](3+) ([9]aneS(3) = 1,4,7-trithiacyclononane).
Stephen, Emma; Blake, Alexander J; Davies, E Stephen; McMaster, Jonathan; Schröder, Martin; Chemical communications (Cambridge, England)  (2008) 5707–5709; doi:10.1039/b811645h

data_7103532
_publ_section_title
;
 The structural characterisation and elucidation of the electronic
 structure of the mononuclear Pt(iii) complex [Pt([9]aneS(3))(2)](3+)
 ([9]aneS(3) = 1,4,7-trithiacyclononane).
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5707
_journal_page_last               5709
_journal_paper_doi               10.1039/b811645h
_journal_year                    2008
_chemical_formula_moiety         'C12 H24 Pt S6 2+, 2(P F6 -), 2(C2 H3 N)'
_chemical_formula_sum            'C16 H30 F12 N2 P2 Pt S6'
_chemical_formula_weight         927.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9244(8)
_cell_length_b                   21.6165(14)
_cell_length_c                   11.3781(7)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4.9
_cell_volume                     2932.9(6)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25895
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.05; Bruker, 2001)'
_exptl_crystal_colour            Red/Orange
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.26
_refine_diff_density_min         -0.98
_refine_diff_density_rms         0.13
_refine_ls_extinction_coef       0.00135(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.014P)^2^+23.57P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2884
_reflns_number_total             3371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b811645h.txt
_cod_data_source_block           pt9s3p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103532