Intramolecular Metal...Sulfur Interactions of Platinum(II) 1,4,7-Trithiacyclononane Complexes with Bipyridyl Ligands: The Relationship between Molecular and Electronic Structures
Tyler W. Green; Rachel Lieberman; Neal Mitchell; Jeanette A. Krause Bauer; William B. Connick; Inorganic Chemistry 44 (2005) 1955–1965; doi:10.1021/ic048610d

data_4300885
_publ_contact_author_address
;     Department of Chemistry

      University of Cincinnati

      Cincinnati, OH 45221-0172 USA

;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;

Intramolecular Metal...Sulfur Interactions of Platinum(II)

1,4,7-Trithiacyclononane Complexes with Bipyridyl Ligands: The

Relationship between Molecular and Electronic Structures

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1955
_journal_page_last               1965
_journal_paper_doi               10.1021/ic048610d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H29 F12 N3 O P2 Pt S3'
_chemical_formula_weight         908.67
_chemical_name_systematic
; 

4,4'-dimethylbipyridine-(1,4,7-trithiacyclononane)platinum(II) 

bis(hexafluorophosphate) hydrate acetonitrile solvate

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.345(1)
_cell_angle_beta                 79.967(1)
_cell_angle_gamma                72.341(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1895(3)
_cell_length_b                   11.8566(4)
_cell_length_c                   13.1004(4)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.21
_cell_volume                     1461.56(8)
_computing_cell_refinement       'Bruker SAINT v6.28A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.28A'
_computing_molecular_graphics
'Bruker SHELXTL v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.80
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17480
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0373P)^2^+3.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                5649
_reflns_number_total             5978
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic048610dsi20041005_061131_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4300885