Synthesis, Structure, and Characterization of a Bridging Ethylidene (Perfluoroalkyl)phosphine Platinum Complex
White, Shannon; Kalberer, Eric W.; Bennett, Byron L.; Roddick, Dean M.; Organometallics 20 (2001) 5731–; doi:10.1021/om0107237

data_4077441
_publ_section_title
;
 Synthesis, Structure, and Characterization of a Bridging Ethylidene
 (Perfluoroalkyl)phosphine Platinum Complex
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5731
_journal_paper_doi               10.1021/om0107237
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         (dfepe)2Pt2(u-CHMe)
_chemical_formula_sum            'C22 H12 F40 P4 Pt2'
_chemical_formula_weight         1550.38
_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     direct
_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                   16.880(2)
_cell_length_b                   16.1793(13)
_cell_length_c                   29.049(5)
_cell_measurement_temperature    171(2)
_cell_volume                     7933.5(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL 5.04'
_computing_molecular_graphics    'Siemens SHELXTL 5.04'
_computing_publication_material  'Siemens SHELXTL 5.04'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      171(2)
_diffrn_measurement_device       'SMART CCD'
_diffrn_measurement_method       '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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22111
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    7.418
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       plates
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.696
_refine_diff_density_min         -2.686
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_obs          0.0767
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1582
_refine_ls_wR_factor_obs         0.1374
_reflns_number_observed          4487
_reflns_number_total             7682
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0107237.cif
_cod_data_source_block           sw002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] 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^)+(0.0551P)^2^+0.0000P] 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        7933.4(17)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4077441