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_4301223
_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 '
_chemical_formula_sum            'C29 H36 F3 N O Pt'
_chemical_formula_weight         666.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 

2007-10-04   text and data added, jlb 

;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.355(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6949(13)
_cell_length_b                   20.1797(17)
_cell_length_c                   21.209(2)
_cell_measurement_reflns_used    6056
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.60
_cell_volume                     5409.6(9)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  ga65vas
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44589
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             2640
_exptl_crystal_id                ga65vas
_exptl_crystal_preparation
; 

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

(Hampton Research) with the (1 -7 -1) scattering planes roughly 

normal to the spindle axis. 

;
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.911
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10083
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+81.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                5173
_reflns_number_total             10083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017248_si_002_1.cif
_cod_data_source_block           ga65vas
_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 
;
_cod_original_cell_volume        5409.7(9)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               4301223