Catalytic water oxidation by an <i>in situ</i> generated ruthenium nitrosyl complex bearing a bipyridine-bis(alkoxide) ligand.
Liu, Yingying; Ng, Siu-Mui; Yiu, Shek-Man; Lau, Tai-Chu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12316–12323; doi:10.1039/d1dt01918j

data_7708064
_publ_section_title
;
 Catalytic water oxidation by an <i>in situ</i> generated ruthenium
 nitrosyl complex bearing a bipyridine-bis(alkoxide) ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12316
_journal_page_last               12323
_journal_paper_doi               10.1039/d1dt01918j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H33 N5 O3 Ru, 2(F6 P), 2(H2 O)'
_chemical_formula_sum            'C28 H37 F12 N5 O5 P2 Ru'
_chemical_formula_weight         914.63
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                86.519(3)
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_computing_data_collection       'CrysAlisPro, Agilent Technologies'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         4.052
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       irregular
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.351
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+15.5114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.1915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6135
_reflns_number_total             6460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01918j2.cif
_cod_data_source_block           050517a_ying
_cod_depositor_comments
'Adding full bibliography for 7708063--7708064.cif.'
_cod_database_code               7708064
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              95845