Investigation of IridiumCF3PCP Pincer Catalytic Dehydrogenation and Decarbonylation Chemistry
Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.; Organometallics 31 (2012) 1439–; doi:10.1021/om2011886

data_4068188
_publ_section_title
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 Investigation of IridiumCF3PCP Pincer Catalytic Dehydrogenation and
 Decarbonylation Chemistry
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1439
_journal_paper_doi               10.1021/om2011886
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C36 H18 F44 Ir2 O2 P6'
_chemical_formula_sum            'C36 H18 F44 Ir2 O2 P6'
_chemical_formula_weight         1888.72
_chemical_name_common            '[(CF3-PCP)Ir(CO)]2(u-dfepe)'
_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                98.488(2)
_cell_angle_beta                 99.207(2)
_cell_angle_gamma                104.333(2)
_cell_formula_units_Z            6
_cell_length_a                   14.8600(4)
_cell_length_b                   21.4031(6)
_cell_length_c                   27.0002(8)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.21
_cell_measurement_theta_min      2.69
_cell_volume                     8054.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            133749
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.320
_exptl_absorpt_correction_T_max  0.3319
_exptl_absorpt_correction_T_min  0.1596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.908
_refine_diff_density_min         -2.960
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2431
_refine_ls_number_reflns         63390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+24.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                47396
_reflns_number_total             63390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011886_si_002.cif
_cod_data_source_block           jja236
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068188