Syntheses, Structures, and Reductive Elimination Studies of Six-Membered Diaryl Platinacycle Complexes
Robinson, Robert; Sharp, Paul R.; Organometallics 29 (2010) 1388–; doi:10.1021/om901033z

data_4067614
_publ_section_title
;
 Syntheses, Structures, and Reductive Elimination Studies of Six-Membered
 Diaryl Platinacycle Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1388
_journal_paper_doi               10.1021/om901033z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C31 H35 N3 Pt'
_chemical_formula_sum            'C31 H35 N3 Pt'
_chemical_formula_weight         644.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 113.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.135(3)
_cell_length_b                   11.747(2)
_cell_length_c                   16.225(3)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     2653.3(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
   L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
   ORTEP (Johnson, 1976), ORTEP 3 for Windows (L. J. Farrugia, 1997)
;
_computing_structure_refinement
;
   SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18553
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0329P)^2^+1.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5023
_reflns_number_total             5810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901033z_si_002.cif
_cod_data_source_block           Platinacycle_5
_cod_original_cell_volume        2653.5(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067614