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_7715990
_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      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
_atom_sites_solution_primary     direct
_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                103.63
_cell_angle_beta                 90.853(3)
_cell_angle_gamma                90.853(3)
_cell_formula_units_Z            8
_cell_length_a                   13.5146(8)
_cell_length_b                   32.1214(18)
_cell_length_c                   32.1214(18)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    40(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.45
_cell_volume                     13547.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      40(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.2211
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            107477
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.2815
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2947
_refine_ls_number_reflns         65447
_refine_ls_number_restraints     2175
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34187
_reflns_number_total             65447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           40
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_original_cell_volume        13547.3(13)
_cod_database_code               7715990
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              83673