Expanding Family of π-Conjugated Trinuclear Dithiolenes: The Cases of Group 8 (RuII) and 10 (NiII and PtII) Metals
Tetsuya Kambe; Satoru Tsukada; Ryota Sakamoto; Hiroshi Nishihara; Inorganic Chemistry 50 (2011) 6856–6858; doi:10.1021/ic200766p

data_4325804
_publ_section_title
;
 Expanding Family of \p-Conjugated Trinuclear Dithiolenes: The Cases of
 Group 8 (RuII) and 10 (NiII and PtII) Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6856
_journal_page_last               6858
_journal_paper_doi               10.1021/ic200766p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C100 H96 Cl0 N8 Ni3 P6 S6'
_chemical_formula_weight         1964.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-02-28T15:39:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.112(2)
_cell_angle_beta                 107.829(2)
_cell_angle_gamma                90.383(2)
_cell_formula_units_Z            2
_cell_length_a                   17.093(3)
_cell_length_b                   17.549(4)
_cell_length_c                   18.628(4)
_cell_measurement_reflns_used    15300
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0714
_cell_volume                     4880.8(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37301
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.195
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         21182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+10.6391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                18242
_reflns_number_total             21182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200766p_si_002_2.cif
_cod_data_source_block           7-8CH3CN
_cod_original_cell_volume        4880.8(17)
_cod_database_code               4325804