Synthesis of [(dfepe)Pt(Me)(NC5F5)]+B(C6F5)4−, a Highly Active Ethylene Dimerization Catalyst
Basu, Sayanti; Arulsamy, Navamoney; Roddick, Dean M.; Organometallics 27 (2008) 3659–; doi:10.1021/om8003509

data_4071743
_publ_section_title
;
 Synthesis of [(dfepe)Pt(Me)(NC5F5)]+B(C6F5)4&#x2212;, a Highly Active
 Ethylene Dimerization Catalyst
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3659
_journal_paper_doi               10.1021/om8003509
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C22 H14 Cl F40 P4 Pt2, C24 B F20'
_chemical_formula_sum            'C46 H14 B Cl F60 P4 Pt2'
_chemical_formula_weight         2266.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.388(8)
_cell_angle_beta                 75.126(9)
_cell_angle_gamma                75.726(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3406(14)
_cell_length_b                   15.748(2)
_cell_length_c                   17.943(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.18
_cell_volume                     3316.7(7)
_computing_cell_refinement       'Bruker XSCANS V. 2.31'
_computing_data_collection       'Bruker XSCANS V. 2.31'
_computing_data_reduction        'Bruker SHELXTL V. 5.10'
_computing_molecular_graphics    'Bruker SHELXTL V. 5.10'
_computing_publication_material  'Bruker SHELXTL V. 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXS-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular_Prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.681
_refine_diff_density_min         -4.186
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         11469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+20.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                8829
_reflns_number_total             11469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8003509-file002.cif
_cod_data_source_block           sb03p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3316.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071743