Lewis Acid Platinum Complexes of Conformationally Flexible NUPHOS Diphosphines: Highly Efficient Catalysts for the Carbonyl−Ene Reaction
Doherty, Simon; Goodrich, Peter; Hardacre, Christopher; Luo, He−Kuan; Nieuwenhuyzen, Mark; Rath, Rakesh K.; Organometallics 24 (2005) 5945–; doi:10.1021/om0505716

data_4076080
_publ_section_title
;
 Lewis Acid Platinum Complexes of Conformationally Flexible NUPHOS
 Diphosphines:&#x00A0; Highly Efficient Catalysts for the
 Carbonyl&#x2212;Ene Reaction
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5945
_journal_paper_doi               10.1021/om0505716
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C36.5 H39 Cl3 P2 Pt'
_chemical_formula_weight         841.06
_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                 100.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.289(5)
_cell_length_b                   13.482(5)
_cell_length_c                   19.369(8)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.23
_cell_measurement_theta_min      0.95
_cell_volume                     3673(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5381
_diffrn_reflns_theta_full        57.50
_diffrn_reflns_theta_max         57.50
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  0.5478
_exptl_absorpt_correction_T_min  0.0880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00119(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+8.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                4235
_reflns_number_total             4973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0505716si20050708_093446.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C36.50 H39 Cl3 P2 Pt'
_cod_database_code               4076080