Electron-Rich Arene‒Ruthenium Metalla-architectures Incorporating Tetrapyridyl‒Tetrathiafulvene Donor Moieties
Vajpayee, Vaishali; Bivaud, Sébastien; Goeb, Sébastien; Croué, Vincent; Allain, Magali; Popp, Brian V.; Garci, Amine; Therrien, Bruno; Sallé, Marc; Organometallics 33 (2014) 1651–; doi:10.1021/om401142j

data_4082825
_publ_section_title
;
 Electron-Rich Arene--Ruthenium Metalla-architectures Incorporating
 Tetrapyridyl--Tetrathiafulvene Donor Moieties
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1651
_journal_paper_doi               10.1021/om401142j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C70 H72 N4 O8 Ru4 S4, 2(C6 H2 N3 O7),2(C F3 O3 S), O H2'
_chemical_formula_sum            'C84 H78 F6 N10 O29 Ru4 S6'
_chemical_formula_weight         2402.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_date             2013-02-18T16:53:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.210(10)
_cell_angle_beta                 95.917(9)
_cell_angle_gamma                90.810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9710(10)
_cell_length_b                   15.232(2)
_cell_length_c                   24.656(3)
_cell_measurement_reflns_used    18361
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.06
_cell_volume                     4671.4(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72741
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+53.0788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                9059
_reflns_number_total             18120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401142j_si_002.cif
_cod_data_source_block           3.PA
_cod_depositor_comments          'Adding full bibliography for 4082825.cif.'
_cod_database_code               4082825