Cerium-quinone redox couples put under scrutiny.
Bayer, Uwe; Werner, Daniel; Berkefeld, Andreas; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Chemical science 12 (2020) 1343–1351; doi:10.1039/d0sc04489j

data_1559607
_publ_section_title
;
 Cerium-quinone redox couples put under scrutiny.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1343
_journal_page_last               1351
_journal_paper_doi               10.1039/d0sc04489j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C76 H158 Ce2 Cl4 O12 Si6'
_chemical_formula_weight         1854.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
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_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            57474
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_diffrn_source                   'ImuS-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7458
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
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_refine_ls_number_reflns         12413
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0270P)^2^+3.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9100
_reflns_number_total             12413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04489j2.cif
_cod_data_source_block           6-Cl4hq_mo_ub104_0m_final
_cod_depositor_comments
;Adding full bibliography for 1559596--1559611.cif.

 Adding full bibliography for 1559596--1559611.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559607
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.856
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_shelx_res_checksum              21798