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_4300889
_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            'C31 H45 F12 N4 P2 Pt S3'
_chemical_formula_weight         1054.92
_chemical_name_systematic
; 

4,4'-di-tert-butylbipyridine-(1,4,7-trithiacyclononane)platinum(II) 

bis(hexafluorophosphate) acetonitrile benzene solvate

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0533(13)
_cell_length_b                   13.1714(14)
_cell_length_c                   23.742(2)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.55
_cell_volume                     3946.2(7)
_computing_cell_refinement       'Bruker SAINT v5.A06'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v5.A06'
_computing_molecular_graphics
'Bruker SHELXTL v5.1, v6.12 and Crystal Impact DIAMOND v2.1e (1997)'
_computing_publication_material  'Bruker SHELXTL v5.1, v6.12'
_computing_structure_refinement  'Bruker SHELXTL v5.1, v6.12'
_computing_structure_solution    'Bruker SHELXTL v5.1, v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART 1K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25854
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_T_max  0.6975
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.847
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                5105
_reflns_number_total             9753
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic048610dsi20041005_061131_1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4300889