Room Temperature Reversible CH Activation Mediated by a Pt(0) center, and Stoichiometric Biphenyl Formation via Solvent Activation
Emmanuel Nicolas; Xavier Le Goff; Stephane Bouchonnet; Nicolas Mezailles; Chem.Commun. 48 (2012) 8350–8352; doi:10.1039/c2cc33847e

data_7108171
_publ_section_title
;
 Room Temperature Reversible CH Activation Mediated by a Pt(0) center, and
 Stoichiometric Biphenyl Formation via Solvent Activation
;
_journal_issue                   67
_journal_name_full               Chem.Commun.
_journal_page_first              8350
_journal_page_last               8352
_journal_paper_doi               10.1039/c2cc33847e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H102 P4 Pt2, C7 H8'
_chemical_formula_sum            'C61 H110 P4 Pt2'
_chemical_formula_weight         1357.55
_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                78.3290(10)
_cell_angle_beta                 72.9210(10)
_cell_angle_gamma                85.1860(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4080(10)
_cell_length_b                   17.2460(10)
_cell_length_c                   18.4540(10)
_cell_measurement_reflns_used    17913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3397.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58812
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    4.239
_exptl_absorpt_correction_T_max  0.6765
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
A highly disordered C7H8 molecule was accounted for using the
Platon SQUEEZE function.
;
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         15501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+6.3036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                13088
_reflns_number_total             15501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33847e.txt
_cod_data_source_block           en183bis
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7108171