Adaptive N-Mesoionic Ligands Anchored to a Triazolylidene for Ruthenium-Mediated (De)Hydrogenation Catalysis
Donnelly, Kate F.; Segarra, Candela; Shao, Li-Xiong; Suen, Rachelle; Müller-Bunz, Helge; Albrecht, Martin; Organometallics 34 (2015) 4076–; doi:10.1021/acs.organomet.5b00533

data_4086207
_publ_section_title
;
 Adaptive N-Mesoionic Ligands Anchored to a Triazolylidene for
 Ruthenium-Mediated (De)Hydrogenation Catalysis
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4076
_journal_paper_doi               10.1021/acs.organomet.5b00533
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H29 Cl N5 O Ru, C F3 O3 S, H2 O'
_chemical_formula_sum            'C27 H31 Cl F3 N5 O5 Ru S'
_chemical_formula_weight         731.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2038(1)
_cell_length_b                   16.5766(2)
_cell_length_c                   12.4661(1)
_cell_measurement_reflns_used    30142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8420
_cell_measurement_theta_min      3.1110
_cell_volume                     2935.15(5)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.949
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44973
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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            'clear red'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.3100
_exptl_crystal_size_mid          0.1297
_exptl_crystal_size_min          0.1188
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.8171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                9877
_reflns_number_total             10113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5b00533_si_002.cif
_cod_data_source_block           alb394
_cod_depositor_comments          'Adding full bibliography for 4086207.cif.'
_cod_database_code               4086207