Synthesis and catalytic alcohol oxidation and ketone transfer hydrogenation activity of donor-functionalized mesoionic triazolylidene ruthenium(ii) complexes.
Delgado-Rebollo, Manuela; Canseco-Gonzalez, Daniel; Hollering, Manuela; Mueller-Bunz, Helge; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4462–4473; doi:10.1039/c3dt53052c

data_7028965
_publ_section_title
;
 Synthesis and catalytic alcohol oxidation and ketone transfer
 hydrogenation activity of donor-functionalized mesoionic triazolylidene
 ruthenium(ii) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4462
_journal_page_last               4473
_journal_paper_doi               10.1039/c3dt53052c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C23 H24 N7 Ru, C F3 O3 S'
_chemical_formula_sum            'C24 H24 F3 N7 O3 Ru S'
_chemical_formula_weight         648.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                106.7712(9)
_cell_angle_beta                 101.9190(8)
_cell_angle_gamma                93.1348(8)
_cell_formula_units_Z            2
_cell_length_a                   7.83027(7)
_cell_length_b                   11.5481(1)
_cell_length_c                   15.7934(2)
_cell_measurement_reflns_used    24494
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4443
_cell_measurement_theta_min      2.6732
_cell_volume                     1327.90(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58626
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'translucent green'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2278
_exptl_crystal_size_mid          0.1606
_exptl_crystal_size_min          0.1106
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0152P)^2^+1.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                6289
_reflns_number_total             7038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt53052c.txt
_cod_data_source_block           alb174(3a)
_cod_original_cell_volume        1327.90(2)
_cod_database_code               7028965