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_4084927
_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         'C22 H46 P2 Pt'
_chemical_formula_sum            'C22 H46 P2 Pt'
_chemical_formula_weight         567.62
_chemical_name_common            jonag32
_chemical_name_systematic
;
 Pt(dtbpe)(MeCCMe)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.136(5)
_cell_length_b                   10.892(3)
_cell_length_c                   9.937(2)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.62
_cell_volume                     2395.9(10)
_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  0.1587
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17215
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.994
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
'Flack H D (1983), 1975 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+15.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2664
_reflns_number_total             4219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500999u_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4084927--4084930.cif.'
_cod_original_cell_volume        2395.8(10)
_cod_database_code               4084927