Water Addition to Alkynes Promoted by a Dicationic Platinum(II) Complex
Carlisle, Spring; Matta, Angel; Valles, Homer; Bracken, Jason B.; Miranda, Mayra; Yoo, Jinah; Hahn, Christine; Organometallics 30 (2011) 6446–; doi:10.1021/om2007908

data_4065431
_publ_section_title
;
 Water Addition to Alkynes Promoted by a Dicationic Platinum(II) Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6446
_journal_paper_doi               10.1021/om2007908
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '(C34H32P2NPt 1+), (BF4 1-), 0.5(CH2Cl2)'
_chemical_formula_sum            'C34.5 H33 B Cl F4 N O P2 Pt'
_chemical_formula_weight         856.91
_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                 114.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.173(3)
_cell_length_b                   9.9599(18)
_cell_length_c                   21.092(4)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.3
_cell_volume                     3461.6(11)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.8147
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0300P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4576
_reflns_number_total             6760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2007908_si_002.cif
_cod_data_source_block           complex2b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34.50 H33 B Cl F4 N O P2 Pt'
_cod_database_code               4065431