A (pentafluoroethyl)(trifluoromethyl)carbene complex of iridium and reductive activation of its sp(3)α, β, and γ carbon-fluorine bonds to give perfluoro-2-butyne, perfluoro-1,2,3-butatriene and perfluoro-1-irida-2-methyl-2-cyclobutene) complexes.
Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19518–19527; doi:10.1039/c5dt02075a

data_7035623
_publ_section_title
;
 A (pentafluoroethyl)(trifluoromethyl)carbene complex of iridium and
 reductive activation of its sp(3)\a, \b, and \g carbon-fluorine bonds to
 give perfluoro-2-butyne, perfluoro-1,2,3-butatriene and
 perfluoro-1-irida-2-methyl-2-cyclobutene) complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19518
_journal_page_last               19527
_journal_paper_doi               10.1039/c5dt02075a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.5(C28 F12 Ir2 O2)'
_chemical_formula_sum            'C14 F6 Ir O'
_chemical_formula_weight         490.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2015-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2475(9)
_cell_length_b                   14.3291(8)
_cell_length_c                   7.6320(5)
_cell_measurement_reflns_used    6696
_cell_measurement_temperature    198.15
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.67
_cell_volume                     1667.46(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      198.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8721
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.166
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    8.061
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.869
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+17.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1892
_reflns_number_total             2058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02075a2.cif
_cod_data_source_block           rph416a
_cod_depositor_comments
'Adding full bibliography for 7035622--7035624.cif.'
_cod_database_code               7035623
_shelx_estimated_absorpt_t_max   0.325
_shelx_estimated_absorpt_t_min   0.248
_olex2_refinement_description
;
1. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) C1(0.5) C2(0.5)
 C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5) C9(0.5) C11(0.5) C13(0.5)
 C14(0.5) C15(0.5)
;
_shelx_res_checksum              18209
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'