Bis(μ-diethyldithiocarbamato)bis[(η^5^-pentamethylcyclopentadienyl)iridium(III)] bis(perchlorate)
Michael Scharwitz; Iris M. Oppel; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m2065–m2066; doi:10.1107/S1600536807031868

data_2214543
_publ_section_title
;Bis(\m-diethyldithiocarbamato)bis[(\h^5^-pentamethylcyclopentadienyl)iridium(III)]
 bis(perchlorate)
;
_journal_coeditor_code           BT2421
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2065
_journal_page_last               m2066
_journal_paper_doi               10.1107/S1600536807031868
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir2 (C10 H15)2 (C5 H10 N S2)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H50 Ir2 N2 O4 S4 2+ , 2Cl O4 -'
_chemical_formula_sum            'C30 H50 Cl2 Ir2 N2 O8 S4'
_chemical_formula_weight         1150.26
_chemical_name_systematic
;
Bis(\m-diethyldithiocarbamato)bis[(\h^5^-
pentamethylcyclopentadienyl)iridium(III)] bis(perchlorate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2386(5)
_cell_length_b                   15.1259(6)
_cell_length_c                   25.6234(10)
_cell_measurement_reflns_used    20169
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.56
_cell_volume                     7844.0(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford diffraction Sapphire2 CCD'
_diffrn_measurement_method       '389 images at 1.0 deg in \w and 20 sec'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.176
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[empirical correction (CrysAlis RED; Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                5296
_reflns_number_total             6895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2421.cif
_cod_data_source_block           I
_cod_database_code               2214543
_cod_database_fobs_code          2214543