Exploring the Scope of Pyridyl- and Picolyl-Functionalized 1,2,3-Triazol-5-ylidenes in Bidentate Coordination to Ruthenium(II) Cymene Chloride Complexes
Bolje, Aljoša; Hohloch, Stephan; Urankar, Damijana; Pevec, Andrej; Gazvoda, Martin; Sarkar, Biprajit; Košmrlj, Janez; Organometallics 33 (2014) 2588–; doi:10.1021/om500287t

data_4083296
_publ_section_title
;
 Exploring the Scope of Pyridyl- and Picolyl-Functionalized
 1,2,3-Triazol-5-ylidenes in Bidentate Coordination to Ruthenium(II)
 Cymene Chloride Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2588
_journal_paper_doi               10.1021/om500287t
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C25 H28 Cl F6 N4 P Ru'
_chemical_formula_weight         666.00
_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                67.756(5)
_cell_angle_beta                 83.983(5)
_cell_angle_gamma                86.125(5)
_cell_formula_units_Z            2
_cell_length_a                   7.674(5)
_cell_length_b                   12.156(5)
_cell_length_c                   15.185(5)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      1.81
_cell_volume                     1303.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13022
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0573P)^2^+0.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                4419
_reflns_number_total             5904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500287t_si_002.cif
_cod_data_source_block           3Ca
_cod_depositor_comments
'Adding full bibliography for 4083294--4083296.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083296