Solvent-Controlled Switch of Selectivity between sp2 and sp3 C-H Bond Activation by Platinum (II)
Alexander W. Garner; Caleb F. Harris; Dileep A. K. Vezzu; Robert D. Pike; Shouquan Huo; Chem.Commun. 47 (2011) 1902–; doi:10.1039/c0cc04581k

data_7105941
_publ_section_title
;
 Solvent-Controlled Switch of Selectivity between sp2 and sp3 C-H Bond
 Activation by Platinum (II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              1902
_journal_paper_doi               10.1039/c0cc04581k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C19 H18 Cl N3 Pt'
_chemical_formula_sum            'C19 H18 Cl N3 Pt'
_chemical_formula_weight         518.90
_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                88.2820(10)
_cell_angle_beta                 84.6860(10)
_cell_angle_gamma                81.3120(10)
_cell_formula_units_Z            4
_cell_length_a                   7.6378(2)
_cell_length_b                   14.7260(3)
_cell_length_c                   15.0539(3)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      3.04
_cell_volume                     1666.33(6)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28251
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.254
_exptl_absorpt_correction_T_max  0.1993
_exptl_absorpt_correction_T_min  0.0656
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.895
_refine_diff_density_min         -3.507
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0467P)^2^+6.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                5705
_reflns_number_total             5766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04581K.TXT
_cod_data_source_block           NN_C(sp2)Pt(3a)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105941