Syntheses and Characterization of Ruthenium Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand and Acetonitrile Ligands
Chin, Robert M.; Simonson, Andrew; Mauldin, Joshua; Criswell, Jared; Brennessel, William; Organometallics 29 (2010) 3868–; doi:10.1021/om100566w

data_4066673
_publ_section_title
;
 Syntheses and Characterization of Ruthenium Complexes Containing a Doubly
 Linked Dicyclopentadienyl Ligand and Acetonitrile Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3868
_journal_paper_doi               10.1021/om100566w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C22 H24 Br N2 O2 Ru2, C F3 O3 S'
_chemical_formula_sum            'C23 H24 Br F3 N2 O5 Ru2 S'
_chemical_formula_weight         779.55
_chemical_name_common            unimc04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 90.060(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4019(9)
_cell_length_b                   15.8995(18)
_cell_length_c                   19.762(2)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.96
_cell_measurement_theta_min      2.74
_cell_volume                     2639.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29785
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
'Flack H D (1983), 6666 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         13706
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                12177
_reflns_number_total             13706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100566w_si_001.cif
_cod_data_source_block           5
_cod_original_cell_volume        2640.0(5)
_cod_database_code               4066673