Proton-Induced Dynamic Equilibrium between Cyclometalated Ruthenium rNHC (Remote n-Heterocyclic Carbene) Tautomers with an NAD+/NADH Function
Sumanta Kumar Padhi; Katsuaki Kobayashi; Shinya Masuno; Koji Tanaka; Inorganic Chemistry 50 (2011) 5321–5323; doi:10.1021/ic200315f

data_4325400
_publ_section_title
;
 Proton-Induced Dynamic Equilibrium between Cyclometalated Ruthenium rNHC
 (Remote n-Heterocyclic Carbene) Tautomers with an NAD+/NADH Function
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5321
_journal_page_last               5323
_journal_paper_doi               10.1021/ic200315f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C38 H48 Cl2 N6 O10 Ru'
_chemical_formula_weight         920.79
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.533(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.92(3)
_cell_length_b                   16.350(12)
_cell_length_c                   16.628(13)
_cell_measurement_temperature    153(2)
_cell_volume                     8381(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0016
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9583
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0614P)^2^+5.9535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                9581
_reflns_number_total             9583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200315f_si_002_3.cif
_cod_data_source_block           '[1H]Cl2'
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C38 H48 Cl2 O10 Ru n6' to 'C38 H48 Cl2 N6 O10 Ru'.

 Antanas Vaitkus,
 2017-01-10

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-10

 Changing the _atom_site_type_symbol data item values to match the
 _atom_type_symbol data item values.

 Antanas Vaitkus,
 2017-01-10

 Changing the _geom_angle_atom_site_label_* and _geom_bond_atom_site_label_*
 data item values to match the _atom_site_label data item values.

 Antanas Vaitkus,
 2017-01-10
;
_cod_original_formula_sum        'C38 H48 Cl2 n6 O10 Ru'
_cod_database_code               4325400