New Linear π-Conjugated Diruthenium Compounds Containing Axial Tetrathiafulvalene-acetylide Ligands
Cai, Xu-Min; Zhang, Xiang-Yi; Savchenko, Julia; Cao, Zhi; Ren, Tong; Zuo, Jing-Lin; Organometallics 31 (2012) 8591–; doi:10.1021/om300985z

data_4079717
_publ_section_title
;
 New Linear \p-Conjugated Diruthenium Compounds Containing Axial
 Tetrathiafulvalene-acetylide Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8591
_journal_paper_doi               10.1021/om300985z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C68 H70.5 N8 O1.25 Ru2 S12'
_chemical_formula_weight         1606.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                92.293(5)
_cell_angle_beta                 92.391(6)
_cell_angle_gamma                90.340(5)
_cell_formula_units_Z            2
_cell_length_a                   10.740(3)
_cell_length_b                   17.988(5)
_cell_length_c                   18.789(6)
_cell_measurement_temperature    291(2)
_cell_volume                     3623.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27200
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.811
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1649
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13779
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                9706
_reflns_number_total             13779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300985z_si_002.cif
_cod_data_source_block           mo_20120326b_0m
_cod_original_cell_volume        3623.9(19)
_cod_original_formula_sum        'C68 H70.50 N8 O1.25 Ru2 S12'
_cod_database_code               4079717