The visible-light-driven transfer hydrogenation of nicotinamide cofactors with a robust ruthenium complex photocatalyst
Dong, Wenjin; Tang, Jie; Zhao, Lijun; Chen, Fushan; Deng, Li; Xian, Mo; Green Chemistry 22 (2020) 2279–2287; doi:10.1039/D0GC00331J

data_7240091
_publ_section_title
;
 The visible-light-driven transfer hydrogenation of nicotinamide cofactors
 with a robust ruthenium complex photocatalyst
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              2279
_journal_page_last               2287
_journal_paper_doi               10.1039/D0GC00331J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C43 H34 Cl3 F6 N5 P Ru'
_chemical_formula_weight         973.14
_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
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                64.306(2)
_cell_angle_beta                 73.922(4)
_cell_angle_gamma                64.168(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5920(11)
_cell_length_b                   13.6081(11)
_cell_length_c                   14.0589(12)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.563
_cell_measurement_theta_min      2.808
_cell_volume                     2096.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10171
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                4665
_reflns_number_total             7153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0gc00331j2.cif
_cod_data_source_block           190601c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240089--7240091.cif.

 Adding full bibliography for 7240089--7240091.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7240091