(<i>N</i>,<i>N</i>'-Diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')bis[2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Chen, Lian-Qing; Acta Crystallographica Section E 63 (2007) m2078–m2078; doi:10.1107/S1600536807032126

data_2214928
_publ_section_title
(<i>N</i>,<i>N</i>'-Diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')bis[2-(2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
_journal_coeditor_code           ZL2022
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2078
_journal_page_last               m2078
_journal_paper_doi               10.1107/S1600536807032126
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C5 H10 N S2)]'
_chemical_formula_moiety         'C27 H26 Ir N3 S2'
_chemical_formula_sum            'C27 H26 Ir N3 S2'
_chemical_formula_weight         648.83
_chemical_name_systematic
;
(N,N'-Diethyldithiocarbamato-\k^2^S,S')bis[2-(2-pyridyl)phenyl-
\k^2^C^1^,N]iridium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.401(3)
_cell_length_b                   11.436(2)
_cell_length_c                   13.540(3)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4
_cell_volume                     2508.3(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens 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    0.0350
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2852
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.510
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.118
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2597
_reflns_number_total             2852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2022.cif
_cod_data_source_block           I
_cod_original_cell_volume        2508.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214928
_cod_database_fobs_code          2214928