Bis(η^2^-ethylene)(η^5^-indenyl)iridium(I)
Merola, Joseph S.; Acta Crystallographica Section E 69 (2013) m547–; doi:10.1107/S1600536813025300

data_2238663
_publ_section_title
;
 Bis(\h^2^-ethylene)(\h^5^-indenyl)iridium(I)
;
_journal_coeditor_code           PK2496
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m547
_journal_paper_doi               10.1107/S1600536813025300
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C9 H7) (C2 H4)2]'
_chemical_formula_moiety         'C13 H15 Ir'
_chemical_formula_sum            'C13 H15 Ir'
_chemical_formula_weight         363.45
_chemical_name_common            indenyliridiumbisethylene
_chemical_name_systematic
;
Bis(\h^2^-ethylene)(\h^5^-indenyl)iridium(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4034(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.73182(11)
_cell_length_b                   10.77708(13)
_cell_length_c                   25.6818(5)
_cell_measurement_reflns_used    34473
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.0370
_cell_measurement_theta_min      3.1390
_cell_volume                     2117.00(6)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9430
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire2'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            55683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.568
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.4456
_exptl_crystal_size_mid          0.3308
_exptl_crystal_size_min          0.2242
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+12.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                6733
_reflns_number_total             6917
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2496.cif
_cod_data_source_block           I
_cod_original_cell_volume        2117.00(5)
_cod_database_code               2238663