Di-μ~2~-chlorido-bis[chlorido(η^5^-2,3,4,5-tetramethyl-1-propylcyclopentadienyl)iridium(III)]
Merola, Joseph S.; Morris, David; De Weerd, Nicholas; Acta Crystallographica Section E 69 (2013) m176–; doi:10.1107/S1600536813005072

data_2237542
_publ_section_title
;
 Di-\m~2~-chlorido-bis[chlorido(\h^5^-2,3,4,5-tetramethyl-1-propylcyclopentadienyl)iridium(III)]
;
_journal_coeditor_code           PK2466
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_paper_doi               10.1107/S1600536813005072
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir2 Cl4 (C12 H19)2]'
_chemical_formula_moiety         'C24 H38 Cl4 Ir2'
_chemical_formula_sum            'C24 H38 Cl4 Ir2'
_chemical_formula_weight         852.74
_chemical_name_systematic
Di-\m~2~-chlorido-bis[chlorido(\h^5^-2,3,4,5-tetramethyl-1-propylcyclopentadienyl)iridium(III)]
_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 2012.12.05 svn.r2549, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6737(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.84367(12)
_cell_length_b                   8.83900(12)
_cell_length_c                   17.2662(2)
_cell_measurement_reflns_used    11826
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      32.4004
_cell_measurement_theta_min      3.6360
_cell_volume                     1311.43(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    10.555
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+0.0112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                3968
_reflns_number_total             4440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2466.cif
_cod_data_source_block           I
_cod_database_code               2237542
_cod_database_fobs_code          2237542