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_7715991
_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                 91.5527(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   20.2107(7)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.39
_cell_volume                     7050.4(4)
_computing_cell_refinement       SAINT
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_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             2900
_exptl_crystal_preparation       'redox active compound'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.707
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         19758
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+5.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15428
_reflns_number_total             19758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           ybarbiandmts_350_3cryst
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715991
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              3431