Position-selective intramolecular aromatic C-H bond activation of 1,2,3-triazol-5-ylidene (tzNHC) ligands in (p-cymene)ruthenium(ii) complexes.
Ogata, Kenichi; Inomata, Sayuri; Fukuzawa, Shin-Ichi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2362–2365; doi:10.1039/c2dt32368k

data_7020899
_publ_section_title
;
 Position-selective intramolecular aromatic C-H bond activation of
 1,2,3-triazol-5-ylidene (tzNHC) ligands in (p-cymene)ruthenium(ii)
 complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2362
_journal_page_last               2365
_journal_paper_doi               10.1039/c2dt32368k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 Cl3 N3 Ru'
_chemical_formula_sum            'C28 H32 Cl3 N3 Ru'
_chemical_formula_weight         618.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.1936(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8748(3)
_cell_length_b                   9.40475(19)
_cell_length_c                   26.8586(6)
_cell_measurement_reflns_used    20447
_cell_measurement_temperature    198
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2739.60(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      198
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25311
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            pale_orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6265
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[4.1600\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                5599
_reflns_number_total             6265
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt32368k.txt
_cod_data_source_block           C27H30ClN3Ru.CH2Cl2
_cod_original_cell_volume        2739.59(10)
_cod_database_code               7020899