Gradual solid-state redox-isomerism in the lanthanide series.
Lukina, Daria A.; Skatova, Alexandra A.; Rumyantcev, Roman V.; Demeshko, Serhiy V.; Meyer, Franc; Fedushkin, Igor L.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8850–8856; doi:10.1039/d4dt00484a

data_7715992
_publ_section_title
;
 Gradual solid-state redox-isomerism in the lanthanide series.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8850
_journal_page_last               8856
_journal_paper_doi               10.1039/d4dt00484a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C85 H76 N3 O2 S2 Yb'
_chemical_formula_weight         1408.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2838(14)
_cell_angle_gamma                90
_cell_formula_units_Z            12
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_cell_length_b                   25.3618(11)
_cell_length_c                   59.899(3)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.38
_cell_volume                     20613.3(16)
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_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            341308
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.880
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
_exptl_crystal_F_000             8700
_exptl_crystal_preparation       'redox active compound'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     2559
_refine_ls_number_reflns         57738
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+50.9340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                47401
_reflns_number_total             57738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           ybarbiandmts_190_3cryst
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_original_cell_volume        20613.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715992
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.658
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              53701