Hydrogen peroxide assisted photorelease of an anthraquinone-based ligand from [Ru(2,2'-bipyridine)<sub>2</sub>(9,10-dioxo-9,10-dihydroanthracen-1-olate)]Cl in aqueous solution.
Zeng, L.; Sirbu, D.; Waddell, P. G.; Tkachenko, N. V.; Probert, M. R.; Benniston, A. C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13243–13252; doi:10.1039/d0dt02339f

data_7705226
_publ_section_title
;
 Hydrogen peroxide assisted photorelease of an anthraquinone-based ligand
 from
 [Ru(2,2'-bipyridine)<sub>2</sub>(9,10-dioxo-9,10-dihydroanthracen-1-olate)]Cl
 in aqueous solution.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13243
_journal_page_last               13252
_journal_paper_doi               10.1039/d0dt02339f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H23 N4 O3 Ru, F6 P'
_chemical_formula_sum            'C34 H23 F6 N4 O3 P Ru'
_chemical_formula_weight         781.60
_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     dual
_audit_creation_date             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.261(5)
_cell_angle_beta                 96.918(5)
_cell_angle_gamma                96.300(5)
_cell_formula_units_Z            2
_cell_length_a                   7.610(2)
_cell_length_b                   13.099(4)
_cell_length_c                   19.064(6)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.502
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_cell_volume                     1832.8(9)
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_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       '\f and \w rotation with 0.1 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16741
_diffrn_reflns_point_group_measured_fraction_full 0.972
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_diffrn_reflns_theta_full        24.415
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_diffrn_reflns_theta_min         1.551
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
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_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.546
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1042P)^2^+0.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5356
_reflns_number_total             7290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02339f2.cif
_cod_data_source_block           acb180014
_cod_depositor_comments          'Adding full bibliography for 7705226.cif.'
_cod_original_cell_volume        1832.9(10)
_cod_database_code               7705226
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34)
;
_shelx_res_checksum              19308
_shelx_fab_checksum              33770
_olex2_submission_special_instructions 'No special instructions were received'