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_7020898
_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         'C29 H35 Cl6 N3 Ru'
_chemical_formula_sum            'C29 H35 Cl6 N3 Ru'
_chemical_formula_weight         739.40
_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                 112.035(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   22.430(5)
_cell_length_b                   13.091(3)
_cell_length_c                   23.693(5)
_cell_measurement_reflns_used    15870
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.01
_cell_volume                     6449(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.410
_refine_diff_density_min         -2.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     643
_refine_ls_number_reflns         14715
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0801P)^2^+58.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                11198
_reflns_number_total             14715
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt32368k.txt
_cod_data_source_block           tomo-cymeneRuXyl2
_cod_original_cell_volume        6449(3)
_cod_database_code               7020898