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_4071742
_publ_section_title
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 Synthesis of [(dfepe)Pt(Me)(NC5F5)]+B(C6F5)4&#x2212;, a Highly Active
 Ethylene Dimerization Catalyst
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_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         'C62 H14 B2 F76 O4 P4 Pt2'
_chemical_formula_sum            'C31 H7 B F38 O2 P2 Pt'
_chemical_formula_weight         1401.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.496(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.2880(7)
_cell_length_b                   11.7590(2)
_cell_length_c                   37.4162(7)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.83
_cell_volume                     16400.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            42947
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_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             10624
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+254.2696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                8441
_reflns_number_total             10685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8003509-file002.cif
_cod_data_source_block           wyodr03
_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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071742