Ruthenium(II) complexes with phosphonate-substituted phenanthroline ligands as reusable photoredox catalysts.
Morozkov, Gleb V.; Abel, Anton S.; Lyssenko, Konstantin A.; Roznyatovsky, Vitaly A.; Averin, Alexei D.; Beletskaya, Irina P.; Bessmertnykh-Lemeune, Alla; Dalton transactions (Cambridge, England : 2003) 53 (2024) 535–551; doi:10.1039/d3dt02936k

data_7714520
_publ_section_title
;
 Ruthenium(II) complexes with phosphonate-substituted phenanthroline
 ligands as reusable photoredox catalysts.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              535
_journal_page_last               551
_journal_paper_doi               10.1039/d3dt02936k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C32 H24 Cl N6 O6 P2 Ru, 4.5 (H2 O), Cl, (H3 O)'
_chemical_formula_sum            'C32 H36 Cl N6 O11.5 P2 Ru'
_chemical_formula_weight         887.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.493(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6262(19)
_cell_length_b                   14.7930(18)
_cell_length_c                   17.000(2)
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.22
_cell_volume                     3561.2(8)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.7489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6766
_reflns_number_total             9473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02936k2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7714520.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H36 Cl N6 O11.50 P2 Ru'
_cod_database_code               7714520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              63431