Synthesis of stable monomeric iridium(0) and iridium(−1) complexes
Boulmaâz, Souâd; Loss, Sandra; Schönberg, Hartmut; Deblon, Stephan; Wörle, Michael; Nesper, Reinhard; Grützmacher, Hansjörg; Mlakar, Marina; Chemical Communications  (1998) 2623–; doi:10.1039/a807804a

data_7110382
_publ_section_title
;
 Synthesis of stable monomeric iridium(0) and iridium(&#x2212;1) complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2623
_journal_paper_doi               10.1039/a807804a
_journal_year                    1998
_chemical_formula_structural     Ir(Tropp)2
_chemical_formula_sum            'C54 H42 Cl0 Ir P2'
_chemical_formula_weight         945.02
_chemical_name_common            Bis-tropp-iridium
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.439(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.544(3)
_cell_length_b                   9.3588(14)
_cell_length_c                   22.179(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4179.6(11)
_computing_cell_refinement       'SMART v4'
_computing_data_collection       'SMART v4'
_computing_data_reduction        'SAINT v4'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19535
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  0.8262
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   'empirical (sadabs)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'neadleshaped crystals'
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.661
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+100.5811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                5328
_reflns_number_total             7092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807804asup1.cif
_cod_data_source_block           5
_cod_original_cell_volume        4179.7(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110382