Carbon Monoxide Promoted Reductive Elimination of Hydrogen from Tp' Platinum Complexes
Nathan M. West; Stefan Reinartz; Peter S. White; Joseph L. Templeton; Journal of the American Chemical Society 128 (2006) 2059–2066; doi:10.1021/ja056766m

data_4110412
_publ_section_title
;
 Carbon Monoxide Promoted Reductive Elimination of Hydrogen from Tp'
 Platinum Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2059
_journal_page_last               2066
_journal_paper_doi               10.1021/ja056766m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C16 H23 B1 N6 O1 Pt1'
_chemical_formula_sum            'C16 H23 B N6 O Pt'
_chemical_formula_weight         521.30
_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
_audit_creation_date             04-08-23
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 110.744(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5767(5)
_cell_length_b                   7.8292(3)
_cell_length_c                   18.9222(6)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    173
_cell_measurement_theta_max      56
_cell_measurement_theta_min      3
_cell_volume                     1880.94(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4538
_diffrn_reflns_theta_full        28.032
_diffrn_reflns_theta_max         28.032
_diffrn_reflns_theta_min         1.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.61
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000234
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.865E-01 44.9 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1700
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1700
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3870
_reflns_number_total             4538
_reflns_threshold_expression     I>2.00u(I)
_oxford_refine_ls_scale          0.073
_oxford_structure_analysis_title 'c04205 in P2(1)/n'
_cod_data_source_file            ja056766msi20051003_054914.cif
_cod_data_source_block           c04205
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C16 H23 B1 N6 O1 Pt1'
_cod_database_code               4110412