π-Conjugated Trinuclear Group-9 Metalladithiolenes with a Triphenylene Backbone
Ryota Sakamoto; Tetsuya Kambe; Satoru Tsukada; Kenji Takada; Ken Hoshiko; Yasutaka Kitagawa; Mitsutaka Okumura; Hiroshi Nishihara; Inorganic Chemistry 52 (2013) 7411–7416; doi:10.1021/ic400110z

data_4335327
_publ_section_title
;
 \p-Conjugated Trinuclear Group-9 Metalladithiolenes with a Triphenylene
 Backbone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7411
_journal_page_last               7416
_journal_paper_doi               10.1021/ic400110z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C48 H51 Ir3 S6'
_chemical_formula_weight         1396.85
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             2012-09-06T16:42:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.678(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.940(5)
_cell_length_b                   12.806(2)
_cell_length_c                   34.583(6)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      24.9298
_cell_measurement_theta_min      3.0096
_cell_volume                     11918(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
        Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74408
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    6.919
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       Chip
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.355
_refine_diff_density_min         -2.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         20926
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.278
_reflns_number_gt                11575
_reflns_number_total             20926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400110z_si_002.cif
_cod_data_source_block           11
_cod_original_cell_volume        11917(4)
_cod_database_code               4335327