Carbonyl(diethyldithiocarbamato)(η^5^-pentamethylcyclopentadienyl)iridium(III) trifluoromethanesulfonate
Michael Scharwitz; Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m105–m107; doi:10.1107/S1600536806052019

data_2211904
_publ_section_title
;Carbonyl(diethyldithiocarbamato)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           NG2169
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m105
_journal_page_last               m107
_journal_paper_doi               10.1107/S1600536806052019
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ir (C10 H15) (C5 H10 N S2) (C O)] (C F3 O3 S)'
_chemical_formula_moiety         'C16 H25 Ir N O S2 +, C F3 O3 S -'
_chemical_formula_sum            'C17 H25 F3 Ir N O4 S3'
_chemical_formula_weight         652.76
_chemical_name_systematic
;Carbonyl(diethyldithiocarbamato)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
trifluoromethanesulfonate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.061(7)
_cell_angle_beta                 101.245(17)
_cell_angle_gamma                90.470(15)
_cell_formula_units_Z            2
_cell_length_a                   8.194(4)
_cell_length_b                   12.1398(12)
_cell_length_c                   13.2421(19)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      5.26
_cell_volume                     1192.5(6)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5035
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.877
_refine_ls_extinction_coef       0.0089(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.7703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3830
_reflns_number_total             4099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2169.cif
_cod_data_source_block           I
_cod_original_cell_volume        1192.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2211904
_cod_database_fobs_code          2211904