Fluoride, bifluoride and trifluoromethyl complexes of iridium(I) and rhodium(I)
Byron J. Truscott; Fady Nahra; Alexandra M. Z. Slawin; David B. Cordes; Steven P. Nolan; Chem.Commun. 51 (2015) 62–; doi:10.1039/C4cc07772E

data_7116166
_publ_section_title
;
 Fluoride, bifluoride and trifluoromethyl complexes of iridium(I) and
 rhodium(I)
;
_journal_name_full               Chem.Commun.
_journal_page_first              62
_journal_paper_doi               10.1039/C4cc07772E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C17 H27.82 Cl0.18 F Ir N2, C17 H28 F Ir N2'
_chemical_formula_sum            'C34 H55.82 Cl0.18 F2 Ir2 N4'
_chemical_formula_weight         949.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.386(13)
_cell_angle_beta                 96.141(10)
_cell_angle_gamma                90.280(15)
_cell_formula_units_Z            2
_cell_length_a                   10.057(4)
_cell_length_b                   12.486(5)
_cell_length_c                   14.296(7)
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.98
_cell_volume                     1749.1(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10997
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.664
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.674
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             925.76
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.07
_refine_diff_density_min         -2.61
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     8
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0785P)^2^+23.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                4463
_reflns_number_total             6045
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc07772e2_a.cif
_cod_data_source_block           3
_cod_database_code               7116166