Hydroquinone/quinone electro- and photochemical interconversion in isolable polypyridylruthenium(II) complexes.
Oyama, Dai; Kanno, Takatoshi; Takase, Tsugiko; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7759–7767; doi:10.1039/d1dt00678a

data_7707368
_publ_section_title
;
 Hydroquinone/quinone electro- and photochemical interconversion in
 isolable polypyridylruthenium(II) complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7759
_journal_page_last               7767
_journal_paper_doi               10.1039/d1dt00678a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C35 H27 F12 N7 O2 P2 Ru'
_chemical_formula_sum            'C35 H27 F12 N7 O2 P2 Ru'
_chemical_formula_weight         968.64
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.863(2)
_cell_angle_beta                 87.394(3)
_cell_angle_gamma                87.946(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9275(11)
_cell_length_b                   9.3122(12)
_cell_length_c                   22.021(3)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.00
_cell_volume                     1825.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  SHELXL2018/3(Sheldrick,2015)
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.143
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18932
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             968.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, ether'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1029P)^2^+11.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             8276
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt00678a2.cif
_cod_data_source_block           Ru(tpyQ)(bpy)AN
_cod_depositor_comments
'Adding full bibliography for 7707368--7707369.cif.'
_cod_original_cell_volume        1825.0(4)
_cod_database_code               7707368
_shelx_res_checksum              22448
_shelx_hkl_checksum              57879