Structure and Spectroelectrochemical Response of Arene‒Ruthenium and Arene‒Osmium Complexes with Potentially Hemilabile Noninnocent Ligands
Bubrin, Martina; Schweinfurth, David; Ehret, Fabian; Záliš, Stanislav; Kvapilová, Hana; Fiedler, Jan; Zeng, Qiang; Hartl, František; Kaim, Wolfgang; Organometallics 33 (2014) 4973–; doi:10.1021/om5002815

data_4083193
_publ_section_title
;
 Structure and Spectroelectrochemical Response of Arene--Ruthenium and
 Arene--Osmium Complexes with Potentially Hemilabile Noninnocent
 Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4973
_journal_paper_doi               10.1021/om5002815
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C31 H41 N O Ru Se'
_chemical_formula_sum            'C63 H53 B F24 N O Ru Se'
_chemical_formula_weight         1486.90
_chemical_name_systematic        '[RuCymQSeMe]BArF'
_chemical_properties_physical
'air-sensitive, oxygen-sensitive, paramagnetic'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                93.918(4)
_cell_angle_beta                 91.765(3)
_cell_angle_gamma                97.345(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8123(7)
_cell_length_b                   16.1068(10)
_cell_length_c                   18.3750(12)
_cell_measurement_reflns_used    22836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.91
_cell_volume                     3749.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78989
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1490
_exptl_crystal_recrystallization_method benzene
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         22836
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+3.9400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                16856
_reflns_number_total             22836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002815_si_001.cif
_cod_data_source_block           ac205
_cod_database_code               4083193