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_7116171
_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         'C18 H28 F3 Ir N2'
_chemical_formula_sum            'C18 H28 F3 Ir N2'
_chemical_formula_weight         521.65
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.237(2)
_cell_length_b                   14.568(3)
_cell_length_c                   8.8236(17)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.70
_cell_volume                     1830.1(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_min         2.699
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_refine_diff_density_max         2.99
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1775
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1517
_reflns_number_total             1775
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc07772e2_a.cif
_cod_data_source_block           11
_cod_original_cell_volume        1830.0(6)
_cod_database_code               7116171