Ruthenium(II) complexes with phosphonate-substituted phenanthroline ligands: synthesis, characterization and use in organic photocatalysis.
Morozkov, Gleb V.; Abel, Anton S.; Filatov, Mikhail A.; Nefedov, Sergei E.; Roznyatovsky, Vitaly A.; Cheprakov, Andrey V.; Mitrofanov, Alexander Yu; Ziankou, Ilia S.; Averin, Alexei D.; Beletskaya, Irina P.; Michalak, Julien; Bucher, Christophe; Bonneviot, Laurent; Bessmertnykh-Lemeune, Alla; Dalton transactions (Cambridge, England : 2003) 51 (2022) 13612–13630; doi:10.1039/d2dt01364a

data_7711309
_publ_section_title
;
 Ruthenium(II) complexes with phosphonate-substituted phenanthroline
 ligands: synthesis, characterization and use in organic photocatalysis.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13612
_journal_page_last               13630
_journal_paper_doi               10.1039/d2dt01364a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C36 H33 F12 N6 O3 P3 Ru'
_chemical_formula_weight         1019.66
_chemical_name_systematic
'Bis(2,2?-bipyridine)[5-(diethoxyphosphoryl)-1,10-phenanthroline]ruthenium(II) hexafluorophosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.787(2)
_cell_angle_beta                 97.776(2)
_cell_angle_gamma                92.434(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6664(6)
_cell_length_b                   13.0845(6)
_cell_length_c                   13.0859(6)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.21
_cell_volume                     2025.77(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22032
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol, toluene'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0817
_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^)+(0.0799P)^2^+2.8184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6155
_reflns_number_total             9685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01364a2.cif
_cod_data_source_block           Ru-o-POEt
_cod_original_cell_volume        2025.77(16)
_cod_database_code               7711309
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              18027