New field-induced single ion magnets based on prolate Er(iii) and Yb(iii) ions: tuning the energy barrierUeffby the choice of counterions within an N3-tridentate Schiff-base scaffold
Gorczyński, Adam; Marcinkowski, Dawid; Kubicki, Maciej; Löffler, Marta; Korabik, Maria; Karbowiak, Mirosław; Wiśniewski, Piotr; Rudowicz, Czesław; Patroniak, Violetta; Inorganic Chemistry Frontiers 5 (2018) 605–; doi:10.1039/C7QI00727B

data_4349809
_publ_section_title
;
 New field-induced single ion magnets based on prolate Er(iii) and Yb(iii)
 ions: tuning the energy barrierUeffby the choice of counterions within an
 N3-tridentate Schiff-base scaffold
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              605
_journal_paper_doi               10.1039/C7QI00727B
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C24 H26 F6 N10 O6 S2 Yb, C F3 O3 S'
_chemical_formula_sum            'C25 H26 F9 N10 O9 S3 Yb'
_chemical_formula_weight         1050.78
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.292(3)
_cell_angle_beta                 99.214(3)
_cell_angle_gamma                107.796(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3018(5)
_cell_length_b                   13.3845(6)
_cell_length_c                   14.5613(4)
_cell_measurement_reflns_used    11134
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9900
_cell_measurement_theta_min      3.0530
_cell_volume                     2040.55(15)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         3.225
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0830P)^2^+2.4190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6382
_reflns_number_total             7183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00727b2.cif
_cod_data_source_block           11
_cod_database_code               4349809
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52523
_shelx_hkl_checksum              25105