[2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3-ylidene]chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)
Nichol, Gary S.; Walton, David P.; Anna, Laura J.; Rajaseelan, Edward; Acta Crystallographica Section E 68 (2012) m158–m159; doi:10.1107/S1600536812000992

data_2233437
_publ_section_title
;
 [2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3-ylidene]chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene]iridium(I)
;
_journal_coeditor_code           FJ2494
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m158
_journal_page_last               m159
_journal_paper_doi               10.1107/S1600536812000992
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ir Cl (C8 H12) (C17 H25 N3)]'
_chemical_formula_moiety         'C25 H37 Cl1 Ir N3'
_chemical_formula_sum            'C25 H37 Cl Ir N3'
_chemical_formula_weight         607.23
_chemical_name_systematic
;
[2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3-
ylidene]chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene]iridium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.213(2)
_cell_angle_beta                 75.170(2)
_cell_angle_gamma                76.052(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2485(3)
_cell_length_b                   11.2843(3)
_cell_length_c                   11.9237(4)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.53
_cell_volume                     1196.07(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, (2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23768
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.2774
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                6168
_reflns_number_total             6993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2494.cif
_cod_data_source_block           I
_cod_original_cell_volume        1196.07(6)
_cod_original_formula_sum        'C25 H37 Cl1 Ir N3'
_cod_database_code               2233437
_cod_database_fobs_code          2233437