η2-Coordination and C−H Activation of Electron-Poor Arenes
Iverson, Carl N.; Lachicotte, Rene J.; Müller, Christian; Jones, William D.; Organometallics 21 (2002) 5320–; doi:10.1021/om020459x

data_4077038
_publ_section_title
;
 \h2-Coordination and C&#x2212;H Activation of Electron-Poor Arenes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5320
_journal_paper_doi               10.1021/om020459x
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C33 H44 F12 P2 Pt'
_chemical_formula_weight         925.71
_chemical_name_common            (dtbpm)Pt[C12H6(CF3)4],(11)
_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_creation_method           SHELXL-97
_cell_angle_alpha                102.451(2)
_cell_angle_beta                 90.077(2)
_cell_angle_gamma                107.434(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1979(8)
_cell_length_b                   9.8021(9)
_cell_length_c                   21.6730(19)
_cell_measurement_temperature    193(2)
_cell_volume                     1815.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8302
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   'Empirical; SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.215
_refine_diff_density_min         -3.610
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+14.9630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4857
_reflns_number_total             5164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020459x.cif
_cod_data_source_block           sad_jonci15
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077038