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_1557955
_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, 3(C H4 O), 8.666(H2 O)'
_chemical_formula_sum            'C87 H77.33 F6 N12 O23.67 Ru3'
_chemical_formula_weight         2086.81
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0409
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       29
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
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_exptl_absorpt_correction_type   multi-scan
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_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^)+(0.0634P)^2^+89.4518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6705
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01097a2.cif
_cod_data_source_block           508_ALM_MC3_mF
_cod_depositor_comments
;Adding full bibliography for 1557955--1557956.cif.

 Adding full bibliography for 1557955--1557956.cif.
;
_cod_original_cell_volume        15541.8(7)
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_shelx_res_checksum              76965