Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Julie L. Boyer; Thomas R. Cundari; Nathan J. DeYonker; Thomas B. Rauchfuss; Scott R. Wilson; Inorganic Chemistry 48 (2009) 638–645; doi:10.1021/ic8017248

data_4301226
_publ_contact_author
; 

Scott R. Wilson 

University of Illinois 

School of Chemical Sciences, Box 59-1 

505 South Mathews Avenue 

Urbana, Illinois  61801 

USA 

;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              638
_journal_page_last               645
_journal_paper_doi               10.1021/ic8017248
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C29 H36 F3 N O Pt, F6 P, C3 H6 O'
_chemical_formula_sum            'C32 H42 F9 N O2 P Pt'
_chemical_formula_weight         869.73
_chemical_name_systematic
; 

? 

;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 

2007-10-25   text and data added, jlb 

;
_cell_angle_alpha                91.681(2)
_cell_angle_beta                 92.4950(10)
_cell_angle_gamma                107.526(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0548(3)
_cell_length_b                   11.6944(3)
_cell_length_c                   15.6582(4)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.35
_cell_volume                     1752.29(8)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 

SAINT V7.23A, XPREP V2005/2, SADABS V2007/4 (Bruker, 2005 & 2007) 

;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga10was
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32239
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  0.5135
_exptl_absorpt_correction_T_min  0.3326
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_id                ga10was
_exptl_crystal_preparation
; 

The data crystal was mounted using epoxy to a 0.3 mm cryo-loop 

(Hampton Research) with the (1 1 -4) scattering planes roughly normal 

to the spindle axis. 

;
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     1163
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.3715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                8941
_reflns_number_total             10277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017248_si_002_4.cif
_cod_data_source_block           ga10was
_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 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               4301226