η6-Tetramethylfulvene and μ-η3:η3-Benzene Complexes of Iridium
Meredith, Joseph M.; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael; Organometallics 31 (2012) 8459–; doi:10.1021/om3010492

data_4079737
_publ_section_title
;
 \h6-Tetramethylfulvene and \m-\h3:\h3-Benzene Complexes of Iridium
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8459
_journal_paper_doi               10.1021/om3010492
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C36 H52 Ir2 N4, 2(C19 H3 B F15)'
_chemical_formula_sum            'C37 H29 B F15 Ir N2'
_chemical_formula_weight         989.63
_chemical_name_common            jmm03045
_chemical_name_systematic
;
 jmm03045
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-04-08T10:49:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.4180(10)
_cell_angle_beta                 101.066(2)
_cell_angle_gamma                102.7070(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9815(4)
_cell_length_b                   12.0906(4)
_cell_length_c                   13.5037(4)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1736.80(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64113
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.7692
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         7.538
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+5.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                9740
_reflns_number_total             10499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om3010492_si_001.cif
_cod_data_source_block           jmm03045_0m
_cod_database_code               4079737