Iridium derivatives of fluorinated aromatics by C‒H activation: isolation of classical and non-classical hydrides
Salomon, Marcel Ahijado; Braun, Thomas; Krossing, Ingo; Dalton Transactions  (2008) 5197–5206; doi:10.1039/B807077F

data_7004457
_publ_section_title
;
 Iridium derivatives of fluorinated aromatics by C--H activation:
 isolation of classical and non-classical hydrides
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5197
_journal_page_last               5206
_journal_paper_doi               10.1039/B807077F
_journal_year                    2008
_chemical_formula_moiety         'C25 H47 F2 Ir O P2'
_chemical_formula_sum            'C25 H47 F2 Ir O P2'
_chemical_formula_weight         655.77
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.181(6)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   13.0680(6)
_cell_length_b                   12.7220(9)
_cell_length_c                   16.8010(13)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.940
_cell_measurement_theta_min      3.684
_cell_volume                     2791.2(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54355
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.690969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs bruker nonius ccd v2.10'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.927
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0008P)^2^+3.4788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                6748
_reflns_number_total             8070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B807077F.txt
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004457