Oxidations and Oxidative Couplings Catalyzed by Triazolylidene Ruthenium Complexes
Prades, Amparo; Peris, Eduardo; Albrecht, Martin; Organometallics 30 (2011) 1162–; doi:10.1021/om101145y

data_4064130
_publ_section_title
;
 Oxidations and Oxidative Couplings Catalyzed by Triazolylidene Ruthenium
 Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1162
_journal_paper_doi               10.1021/om101145y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C23 H39 Cl2 N3 Ru'
_chemical_formula_sum            'C23 H39 Cl2 N3 Ru'
_chemical_formula_weight         529.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.782(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.968(2)
_cell_length_b                   20.096(5)
_cell_length_c                   14.885(4)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.41
_cell_volume                     2593.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10828
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.870101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v.2.10 (Sheldrick, 2000) was used for absorption correction. 
 R(int) for selected reflections was 0.044 before and 0.037 after 
 correction. The ratio of minimum to maximum transmission is 0.870101. 
 The \l/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0339P)^2^+9.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2394
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om101145y_si_001.cif
_cod_data_source_block           2b
_cod_original_cell_volume        2593.8(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4064130