Efficient Catalytic Interconversion between NADH and NAD+ Accompanied by Generation and Consumption of Hydrogen with a Water-Soluble Iridium Complex at Ambient Pressure and Temperature
Yuta Maenaka; Tomoyoshi Suenobu; Shunichi Fukuzumi; Journal of the American Chemical Society 134 (2012) 367–374; doi:10.1021/ja207785f

data_4117229
_publ_section_title
;
 Efficient Catalytic Interconversion between NADH and NAD+ Accompanied by
 Generation and Consumption of Hydrogen with a Water-Soluble Iridium
 Complex at Ambient Pressure and Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              367
_journal_page_last               374
_journal_paper_doi               10.1021/ja207785f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C20 H21 Ir N2 O3 '
_chemical_formula_sum            'C20 H21 Ir N2 O3'
_chemical_formula_weight         529.62
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.2719(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.533(3)
_cell_length_b                   10.250(3)
_cell_length_c                   15.157(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1750.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12694
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.33
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3948
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+6.6642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3456
_reflns_number_total             3948
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja207785f_si_002.cif
_cod_data_source_block           '__091201'
_cod_original_cell_volume        1750.9(8)
_cod_original_formula_sum        'C20 H21 Ir N2 O3 '
_cod_database_code               4117229