Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation
Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank; Chemical Science 11 (2020) 7654–7664; doi:10.1039/D0SC01097A

data_1557956
_publ_section_title
;
 Impact of substituents on molecular properties and catalytic activities
 of trinuclear Ru macrocycles in water oxidation
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              7654
_journal_page_last               7664
_journal_paper_doi               10.1039/D0SC01097A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C84 H48 F6 N12 O12 Ru3'
_chemical_formula_sum            'C84 H48 F6 N12 O12 Ru3'
_chemical_formula_weight         1834.55
_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-2018/3
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                65.1450(10)
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_cell_measurement_temperature    100(2)
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_cell_volume                     5601.2(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
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_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+3.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18147
_reflns_number_total             22101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01097a2.cif
_cod_data_source_block           mr119_sq
_cod_depositor_comments
;Adding full bibliography for 1557955--1557956.cif.

 Adding full bibliography for 1557955--1557956.cif.
;
_cod_database_code               1557956
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