Nucleophilic Attack of Carbonyl-Stabilized Phosphorus Ylides on 1,5-Cyclooctadiene Complexes of Palladium and Platinum
Vicente, José; Chicote, María-Teresa; MacBeath, Calum; Fernández-Baeza, Juan; Bautista, Delia; Organometallics 18 (1999) 2677–; doi:10.1021/om9901022

data_4077770
_publ_section_title
;
 Nucleophilic Attack of Carbonyl-Stabilized Phosphorus Ylides on
 1,5-Cyclooctadiene Complexes of Palladium and Platinum
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2677
_journal_paper_doi               10.1021/om9901022
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C32 H31 Cl11 D3 O2 P Pt'
_chemical_formula_weight         1069.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7921(13)
_cell_length_b                   18.3983(15)
_cell_length_c                   25.016(2)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      5.06
_cell_volume                     8188.8(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7582
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.213
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.579
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_obs          0.0613
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+112.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_obs         0.1321
_reflns_number_observed          4857
_reflns_number_total             7187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9901022.cif
_cod_data_source_block           cmb04new_compound_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+112.1752P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+112.1752P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8188.7(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C32 H31 D3 Cl11 O2 P Pt'
_cod_database_code               4077770