Photochemical Properties and Reactivity of a Ru Compound Containing an NAD/NADH-Functionalized 1,10-Phenanthroline Ligand.
Kobayashi, Katsuaki; Ohtsu, Hideki; Nozaki, Koichi; Kitagawa, Susumu; Tanaka, Koji; Inorganic chemistry 55 (2016) 2076–2084; doi:10.1021/acs.inorgchem.5b02390

data_4346940
_publ_section_title
;
 Photochemical Properties and Reactivity of a Ru Compound Containing an
 NAD/NADH-Functionalized 1,10-Phenanthroline Ligand.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2076
_journal_page_last               2084
_journal_paper_doi               10.1021/acs.inorgchem.5b02390
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C45 H39 B2 F8 N7 O2 Ru'
_chemical_formula_sum            'C45 H39 B2 F8 N7 O2 Ru'
_chemical_formula_weight         984.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.438(2)
_cell_angle_beta                 90.210(2)
_cell_angle_gamma                104.926(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5139(12)
_cell_length_b                   11.7941(18)
_cell_length_c                   21.890(3)
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.09
_cell_volume                     2092.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27577
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.177
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+11.2188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                6561
_reflns_number_total             7311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02390_si_002.cif
_cod_data_source_block           Ru_bpy2_bpp_BF4
_cod_database_code               4346940