Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production
McKeown, Bradley A.; Gonzalez, H. Emanuel; Friedfeld, Max R.; Brosnahan, Anna M.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Organometallics 32 (2013) 2857–; doi:10.1021/om400306w

data_4080871
_publ_section_title
;
 Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity
 between Alkyl- and Vinylbenzene Production
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2857
_journal_paper_doi               10.1021/om400306w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C54.5 H37 B Br2 F24 N2 O Pt'
_chemical_formula_weight         1557.58
_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                 90.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.3303(7)
_cell_length_b                   13.1354(3)
_cell_length_c                   26.2782(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.27
_cell_volume                     11504.2(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      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37103
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  0.6080
_exptl_absorpt_correction_T_min  0.3154
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0501
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                7167
_reflns_number_total             8389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400306w_si_001.cif
_cod_data_source_block           BrbpyPtPhTHF
_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 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54.50 H37 B Br2 F24 N2 O Pt'
_cod_database_code               4080871