(1,2-Dicyanoethylenedithiolato-κ^2^<i>S</i>,<i>S</i>')(η^5^-pentamethylcyclopentadienyl)iridium(III)
Ren, Chun-Xia; Ding, Yu-Qiang; Acta Crystallographica Section E 63 (2007) m249–m250; doi:10.1107/S160053680604459X

data_2211750
_publ_section_title
(1,2-Dicyanoethylenedithiolato-\k^2^<i>S</i>,<i>S</i>')(\h^5^-pentamethylcyclopentadienyl)iridium(III)
_journal_coeditor_code           BV2036
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m249
_journal_page_last               m250
_journal_paper_doi               10.1107/S160053680604459X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C10 H15) (C4 N2 S2)]'
_chemical_formula_moiety         'C14 H15 Ir N2 S2'
_chemical_formula_sum            'C14 H15 Ir N2 S2'
_chemical_formula_weight         467.60
_chemical_name_systematic
;
(1,2-Dicyanoethylenedithiolato-\k^2^S,S')(\h^5^-
pentamethylcyclopentadienyl)iridium(III)
;
_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                98.347(13)
_cell_angle_beta                 97.794(12)
_cell_angle_gamma                106.131(11)
_cell_formula_units_Z            4
_cell_length_a                   8.891(9)
_cell_length_b                   13.090(13)
_cell_length_c                   14.548(14)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.97
_cell_volume                     1581(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT-Plus
;
_computing_molecular_graphics
;
XP in SHELXTL (Bruker, 1998)
;
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6598
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.694
_exptl_absorpt_correction_T_max  0.3978
_exptl_absorpt_correction_T_min  0.3555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.413
_refine_diff_density_min         -2.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0413
_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^)+(13.7468P)^2^+14.5636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                4925
_reflns_number_total             6598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2036.cif
_cod_data_source_block           I
_cod_database_code               2211750
_cod_database_fobs_code          2211750