Investigation of C‒C Bond Activation of sp‒sp2C‒C Bonds of Acetylene Derivatives via Photolysis of Pt Complexes
Gunay, Ahmet; Brennessel, William W.; Jones, William D.; Organometallics 34 (2015) 2233–; doi:10.1021/om500999u

data_4084930
_publ_section_title
;
 Investigation of C--C Bond Activation of sp--sp2C--C Bonds of Acetylene
 Derivatives via Photolysis of Pt Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2233
_journal_paper_doi               10.1021/om500999u
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H42 P2 Pt, 0.5(C6 H6)'
_chemical_formula_sum            'C33 H45 P2 Pt'
_chemical_formula_weight         698.72
_chemical_name_common            jonag20
_chemical_name_systematic
;
 Pt(dippe)(Ph)(CC-CCPh)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.727(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7419(17)
_cell_length_b                   19.013(3)
_cell_length_c                   15.925(2)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.51
_cell_volume                     3159.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50168
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  0.8386
_exptl_absorpt_correction_T_min  0.3834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.666
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0576P)^2^+21.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                6299
_reflns_number_total             9652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500999u_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 4084927--4084930.cif.'
_cod_original_cell_volume        3159.5(8)
_cod_database_code               4084930