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_4089380
_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         'C26 H26 Ru2, 2(C F3 O3 S), 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C32 H34 F6 N2 O7 Ru2 S2'
_chemical_formula_weight         938.87
_chemical_name_common            unimc14
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.789(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.432(2)
_cell_length_b                   9.5350(8)
_cell_length_c                   14.8903(12)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.29
_cell_volume                     3445.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37827
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0542P)^2^+5.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6653
_reflns_number_total             9585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300384d_si_002.cif
_cod_data_source_block           2plusplus
_cod_database_code               4089380