C?H and P?C(Ph) activation competitive processes caused by interaction with the solvate [cis-Pt(C6F5)2(thf)2]
Jesús R. Berenguer; María Bernechea; Elena Lalinde; Dalton Transactions  (2007) 2384–; doi:10.1039/b705041k

data_7005747
_publ_section_title
;
 C?H and P?C(Ph) activation competitive processes caused by interaction
 with the solvate [cis-Pt(C6F5)2(thf)2]
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2384
_journal_paper_doi               10.1039/b705041k
_journal_year                    2007
_chemical_formula_sum            'C54 H40 Cl3 F10 P2 Pt2 Si'
_chemical_formula_weight         1465.42
_chemical_name_common            mbn138
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-22T14:50:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.7210(10)
_cell_angle_beta                 87.8770(10)
_cell_angle_gamma                64.4240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7280(3)
_cell_length_b                   14.5479(3)
_cell_length_c                   16.4307(4)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    293(2)
_cell_volume                     2707.24(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0815049
_diffrn_orient_matrix_UB_12      0.0355787
_diffrn_orient_matrix_UB_13      -0.013092
_diffrn_orient_matrix_UB_21      -0.0041507
_diffrn_orient_matrix_UB_22      -0.0188173
_diffrn_orient_matrix_UB_23      0.0647826
_diffrn_orient_matrix_UB_31      -0.0034041
_diffrn_orient_matrix_UB_32      0.072829
_diffrn_orient_matrix_UB_33      -0.007469
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17931
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    5.461
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.226
_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     649
_refine_ls_number_reflns         12160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0704P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                8610
_reflns_number_total             12160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705041k.txt
_cod_data_source_block           complex_5.CHCl3
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2707.24(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005747