Rearrangement or C−H Activation Processes Promoted by Reaction with the Solvate [cis-Pt(C6F5)2(thf)2]
Berenguer, Jesús R.; Bernechea, María; Lalinde, Elena; Organometallics 26 (2007) 1161–; doi:10.1021/om060977y

data_4072728
_publ_section_title
;
 Rearrangement or C&#x2212;H Activation Processes Promoted by Reaction
 with the Solvate [cis-Pt(C6F5)2(thf)2]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1161
_journal_paper_doi               10.1021/om060977y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C54.5 H38 Cl3 F10 P2 Pt2'
_chemical_formula_weight         1441.32
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-06-02T11:48:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3760(2)
_cell_length_b                   24.1390(2)
_cell_length_c                   25.1940(2)
_cell_measurement_reflns_used    89515
_cell_measurement_temperature    173.0(10)
_cell_volume                     10567.35(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0316362
_diffrn_orient_matrix_UB_12      -0.0211992
_diffrn_orient_matrix_UB_13      0.026207
_diffrn_orient_matrix_UB_21      0.0425613
_diffrn_orient_matrix_UB_22      0.0028731
_diffrn_orient_matrix_UB_23      0.0265741
_diffrn_orient_matrix_UB_31      -0.0223519
_diffrn_orient_matrix_UB_32      0.0354755
_diffrn_orient_matrix_UB_33      0.0135084
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91651
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+75.8670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                7452
_reflns_number_total             9993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060977ysi20061213_070647.cif
_cod_data_source_block           complex_4c&#x00B7;1.5CH2Cl2
_cod_original_formula_sum        'C54.50 H38 Cl3 F10 P2 Pt2'
_cod_database_code               4072728