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_4072724
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C45 H35 N P2 Pt'
_chemical_formula_sum            'C45 H35 N P2 Pt'
_chemical_formula_weight         846.77
_chemical_name_common            mbn23
_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_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             2003-12-09T16:37:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.6200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5902(3)
_cell_length_b                   16.2396(4)
_cell_length_c                   15.3325(4)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    123.0(10)
_cell_volume                     3556.65(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.05847
_diffrn_orient_matrix_UB_12      0.02553
_diffrn_orient_matrix_UB_13      -0.02882
_diffrn_orient_matrix_UB_21      0.03348
_diffrn_orient_matrix_UB_22      0.02677
_diffrn_orient_matrix_UB_23      -0.0442
_diffrn_orient_matrix_UB_31      -0.02922
_diffrn_orient_matrix_UB_32      -0.0433
_diffrn_orient_matrix_UB_33      -0.04836
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4197
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+14.2453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                3935
_reflns_number_total             4197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060977ysi20061213_070647.cif
_cod_data_source_block           complex_1b
_cod_original_cell_volume        3556.65(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4072724