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_4072725
_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            'C57 H37 F10 P2 Pt2'
_chemical_formula_weight         1363.99
_chemical_name_common            mbn21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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             2006-05-24T18:46:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 150.6580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6302(2)
_cell_length_b                   14.7458(3)
_cell_length_c                   28.5730(5)
_cell_measurement_reflns_used    10932
_cell_measurement_temperature    293(2)
_cell_volume                     4878.7(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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      -0.0014307
_diffrn_orient_matrix_UB_12      0.0480517
_diffrn_orient_matrix_UB_13      0.0297729
_diffrn_orient_matrix_UB_21      0.0677245
_diffrn_orient_matrix_UB_22      0.0160779
_diffrn_orient_matrix_UB_23      -0.0052785
_diffrn_orient_matrix_UB_31      -0.0226328
_diffrn_orient_matrix_UB_32      0.0450726
_diffrn_orient_matrix_UB_33      -0.0298578
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9174
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                5461
_reflns_number_total             9174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060977ysi20061213_070647.cif
_cod_data_source_block           complex_3a
_cod_original_cell_volume        4878.72(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4072725