Bis(η^2^-cyclooctene)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')iridium(I), the first example of a tetracoordinate Ir^I^ complex containing two π-bonded monoolefin ligands
Dahlenburg, Lutz; Kühnlein, Michael; Acta Crystallographica Section C 57 (2001) 709–710; doi:10.1107/S0108270101004954

data_2012047
_publ_section_title
;Bis(\h^2^-cyclooctene)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')iridium(I),
 the first example of a tetracoordinate Ir^I^ complex containing two \p-bonded
 monoolefin ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              709
_journal_page_last               710
_journal_paper_doi               10.1107/S0108270101004954
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ir(C3 H6 NS2 )(C8 H14 )2 ]'
_chemical_formula_moiety         'C19 H34 Ir N1 S2'
_chemical_formula_sum            'C19 H34 Ir N S2'
_chemical_formula_weight         532.79
_chemical_name_systematic
;
N,N-Dimethylcarbamato-bis(\h^2^-cyclooctene)iridium(I)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9277(10)
_cell_length_b                   15.2675(8)
_cell_length_c                   7.662(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      10.2
_cell_volume                     2084.1(8)
_computing_cell_refinement       'CAD4 Express Software'
_computing_data_collection       'CAD4 Express Software (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius CAD4-MACH3'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0121
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3731
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.607
_exptl_absorpt_correction_T_max  .5325
_exptl_absorpt_correction_T_min  .1623
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .19
_refine_diff_density_max         .315
_refine_diff_density_min         -1.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          .0267
_refine_ls_R_factor_gt           .0192
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.0369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0526
_reflns_number_gt                2080
_reflns_number_total             2377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1462.cif
_cod_data_source_block           I
_cod_original_cell_volume        2084.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012047
_cod_database_fobs_code          2012047