Ruthenium Carbene Complexes Containing a Triazolidene Cationic Ligand
Chaumonnot, Alexandra; Donnadieu, Bruno; Sabo-Etienne, Sylviane; Chaudret, Bruno; Buron, Christophe; Bertrand, Guy; Metivier, Pascal; Organometallics 20 (2001) 5614–; doi:10.1021/om010699x

data_4077439
_publ_section_title
;
 Ruthenium Carbene Complexes Containing a Triazolidene Cationic Ligand
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5614
_journal_paper_doi               10.1021/om010699x
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C45.5 H78 F6 N3 O6.5 P2 Ru S2'
_chemical_formula_weight         1112.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 94.792(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.353(3)
_cell_length_b                   9.7122(7)
_cell_length_c                   43.792(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.15
_cell_volume                     11169(2)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6777
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.674
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+41.9536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                5405
_reflns_number_total             6777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010699x.cif
_cod_data_source_block           (4)
_cod_original_cell_volume        11169.4(19)
_cod_original_sg_symbol_H-M      'I 2/a '
_cod_original_formula_sum        'C45.50 H78 F6 N3 O6.50 P2 Ru S2'
_cod_database_code               4077439