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_4081063
_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         'C36 H35 Br N P Pt'
_chemical_formula_sum            'C36 H35 Br N P Pt'
_chemical_formula_weight         787.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.89
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4464(8)
_cell_length_b                   10.4186(4)
_cell_length_c                   25.3503(9)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.23
_cell_volume                     6059.7(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            49045
_diffrn_reflns_theta_full        31.25
_diffrn_reflns_theta_max         31.25
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    6.029
_exptl_absorpt_correction_T_max  0.5079
_exptl_absorpt_correction_T_min  0.3505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+3.7775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                7897
_reflns_number_total             9733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400398g_si_002.cif
_cod_data_source_block           ca1341pt
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081063