Regioselective C‒H Activation Preceded by Csp2‒Csp3Reductive Elimination from Cyclometalated Platinum(IV) Complexes
Anderson, Craig M.; Crespo, Margarita; Kfoury, Nicole; Weinstein, Michael A.; Tanski, Joseph M.; Organometallics 32 (2013) 4199–; doi:10.1021/om400398g

data_4081059
_publ_contact_author             'Craig Anderson'
_publ_section_title
;
 Regioselective C--H Activation Preceded by Csp2--Csp3Reductive
 Elimination from Cyclometalated Platinum(IV) Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4199
_journal_paper_doi               10.1021/om400398g
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C33 H28 Cl2 N P Pt'
_chemical_formula_sum            'C33 H28 Cl2 N P Pt'
_chemical_formula_weight         735.52
_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
_cell_angle_alpha                79.2290(10)
_cell_angle_beta                 76.5490(10)
_cell_angle_gamma                79.8960(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9307(5)
_cell_length_b                   11.0031(5)
_cell_length_c                   12.4452(6)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.30
_cell_volume                     1416.39(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22720
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_correction_T_min  0.3551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                7646
_reflns_number_total             8570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400398g_si_002.cif
_cod_data_source_block           ca1507pt
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081059