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_4325398
_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            'C18 H14 N2'
_chemical_formula_weight         258.31
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.05(02)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.780(01)
_cell_length_b                   5.723(05)
_cell_length_c                   14.270(09)
_cell_measurement_temperature    123(2)
_cell_volume                     632.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    0.0078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2887
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.067
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -8(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2883
_reflns_number_total             2887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200315f_si_002_1.cif
_cod_data_source_block           Ia
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C18 H14 n2' to 'C18 H14 N2'.

 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_database_code               4325398