SMM features of a large lanthanide family of butterfly CrIII2LnIII2 pivalate complexes (Ln = Gd, Tb, Dy, Ho, Er, Tm and Yb).
Cabrosi, Daiana; Mecchia Ortiz, Juan H.; Carrella, Luca M.; Rentschler, Eva; Alborés, Pablo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12189–12198; doi:10.1039/d4dt01492h

data_7716565
_publ_section_title
;
 SMM features of a large lanthanide family of butterfly CrIII2LnIII2
 pivalate complexes (Ln = Gd, Tb, Dy, Ho, Er, Tm and Yb).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12189
_journal_page_last               12198
_journal_paper_doi               10.1039/d4dt01492h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C44 H86 Cr2 N2 O20 Tb2'
_chemical_formula_weight         1384.98
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.975(3)
_cell_angle_beta                 90.898(3)
_cell_angle_gamma                94.388(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1421(5)
_cell_length_b                   11.3002(4)
_cell_length_c                   12.3000(3)
_cell_measurement_reflns_used    13573
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1890
_cell_measurement_theta_min      3.8520
_cell_volume                     1483.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.671
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.002
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+5.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_original_cell_volume        1483.41(9)
_cod_database_code               7716565
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43959
_shelx_hkl_checksum              90749