A ruthenium terpyridine complex showing stable photocatalytic hydrogen evolution under red light.
Mercier, Gabriel M.; Rousset, Elodie; Oubaha, Ilyes; Bandyopadhyay, Kamalika; Pal, Amlan K.; Ciofini, Ilaria; Chamoreau, Lise-Marie; Marvaud, Valérie; Hanan, Garry S.; Chemical communications (Cambridge, England) 61 (2025) 14911–14914; doi:10.1039/d5cc04303d

data_7134902
_publ_section_title
;
 A ruthenium terpyridine complex showing stable photocatalytic hydrogen
 evolution under red light.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14911
_journal_page_last               14914
_journal_paper_doi               10.1039/d5cc04303d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C60 H40 N12 Ru, 2(F6 P), C4 H10 O, C3 H6 O, H2 O'
_chemical_formula_sum            'C67 H60 F12 N12 O3 P2 Ru'
_chemical_formula_weight         1472.28
_chemical_name_systematic        '[Ru(py3tpy)2](PF6)2'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-07-28 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.000(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5210(7)
_cell_length_b                   23.4518(10)
_cell_length_c                   20.2925(9)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.41
_cell_volume                     7385.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.797
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72246
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.367
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_recrystallization_method
'Vapour slow diffusion of EtOEt through saturated acetone solution'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         10659
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+19.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7414
_reflns_number_total             10659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04303d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7134902.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134902
_shelxl_version_number           2013-4
_shelx_res_checksum              96655