Effect on the geometry over the slow relaxation of the magnetization in a series of Erbium(III) complexes based on halogenated ligands.
Long, Jérôme; Lyubov, Dmitry; Kissel, Alexander; Gogolev, Ilia A.; Tyutyunov, Andrey A.; Nelyubina, Yulia V.; Salles, Fabrice; Guari, Yannick; Cherkasov, Anton; Larionova, Joulia; Trifonov, Alexander; CrystEngComm  (2022) –; doi:10.1039/D2CE00856D

data_7245481
_publ_section_title
;
 Effect on the geometry over the slow relaxation of the magnetization in a
 series of Erbium(III) complexes based on halogenated ligands.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00856D
_journal_year                    2022
_chemical_formula_moiety         'C60 H66 Br6 Er N3'
_chemical_formula_sum            'C60 H66 Br6 Er N3'
_chemical_formula_weight         1475.87
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.146(2)
_cell_angle_beta                 102.283(2)
_cell_angle_gamma                101.556(2)
_cell_formula_units_Z            4
_cell_length_a                   16.6814(8)
_cell_length_b                   18.4271(9)
_cell_length_c                   20.8840(10)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.57
_cell_volume                     5790.3(5)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX4
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.996
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    5.629
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       prism
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         20392
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0198P)^2^+43.7056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14292
_reflns_number_total             20392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00856d2.cif
_cod_data_source_block           ern3br
_cod_database_code               7245481
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              91785
_shelx_hkl_checksum              91704