Novel synthesis of a four-electron-reduced ruthenium(ii) NADH-type complex under water-gas-shift reaction conditions.
Ohtsu, Hideki; Fujii, Sho; Tsuge, Kiyoshi; Tanaka, Koji; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16130–16133; doi:10.1039/c6dt02759h

data_7040641
_publ_section_title
;
 Novel synthesis of a four-electron-reduced ruthenium(ii) NADH-type
 complex under water-gas-shift reaction conditions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16130
_journal_page_last               16133
_journal_paper_doi               10.1039/c6dt02759h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C41 H43 Cl F6 N7 O4 P Ru'
_chemical_formula_sum            'C41 H43 Cl F6 N7 O4 P Ru'
_chemical_formula_weight         979.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-08-10 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.803(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.190(5)
_cell_length_b                   15.045(5)
_cell_length_c                   20.450(7)
_cell_measurement_reflns_used    8619
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.04
_cell_volume                     4157(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58903
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.351
_diffrn_reflns_theta_min         3.016
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^+8.8332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             9359
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt02759h2.cif
_cod_data_source_block           Ru_tBubbnpH4_CO_Cl_PF6_re
_cod_depositor_comments          'Adding full bibliography for 7040641.cif.'
_cod_original_cell_volume        4157(3)
_cod_database_code               7040641
_shelx_res_checksum              73307