Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand
Salembier, Hélori; Mauldin, Joshua; Hammond, Tom; Wallace, Rodney; Alqassab, Essa; Hall, Michael B.; Pérez, Lisa M.; Chen, Yuen-Jing Alexis; Turner, Katherine E.; Bockoven, Eric; Brennessel, William; Chin, Robert M.; Organometallics 31 (2012) 4838–; doi:10.1021/om300384d

data_4089382
_publ_section_title
;
 Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly
 Linked Dicyclopentadienyl Ligand
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4838
_journal_paper_doi               10.1021/om300384d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C60 H56 Ru4, 4(C F3 O3 S), 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C68 H64 F12 N2 O13 Ru4 S4'
_chemical_formula_weight         1877.73
_chemical_name_common            unimc10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                93.529(4)
_cell_angle_beta                 90.480(3)
_cell_angle_gamma                106.934(4)
_cell_formula_units_Z            2
_cell_length_a                   12.721(2)
_cell_length_b                   15.090(3)
_cell_length_c                   18.288(4)
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.80
_cell_measurement_theta_min      2.97
_cell_volume                     3350.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            182127
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.833
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         29121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+9.7229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                23683
_reflns_number_total             29121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300384d_si_002.cif
_cod_data_source_block           5
_cod_original_cell_volume        3350.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089382