Modifying the properties of 4f single-ion magnets by peripheral ligand functionalisation
Pedersen, Kasper S.; Ungur, Liviu; Sigrist, Marc; Sundt, Alexander; Schau-Magnussen, Magnus; Vieru, Veacheslav; Mutka, Hannu; Rols, Stephane; Weihe, Høgni; Waldmann, Oliver; Chibotaru, Liviu F.; Bendix, Jesper; Dreiser, Jan; Chemical Science 5 (2014) 1650–; doi:10.1039/c3sc53044b

data_1513878
_publ_section_title
;
 Modifying the properties of 4f single-ion magnets by peripheral ligand
 functionalisation
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1650
_journal_paper_doi               10.1039/c3sc53044b
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C27 H24 Cl3 Er N4 O3'
_chemical_formula_sum            'C27 H24 Cl3 Er N4 O3'
_chemical_formula_weight         726.11
_chemical_name_common            Erbium-5-chlorotrensal
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 109.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5689(4)
_cell_length_b                   15.0967(5)
_cell_length_c                   14.9942(5)
_cell_measurement_reflns_used    325
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      25.5096
_cell_measurement_theta_min      3.0745
_cell_volume                     2673.89(15)
_computing_cell_refinement       'APEX2 v2013.6-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.29'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      122(1)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84177
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.476
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0141P)^2^+6.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                4354
_reflns_number_total             5071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3sc53044b.txt
_cod_data_source_block           I
_cod_database_code               1513878
_shelx_res_checksum              46733
_shelx_hkl_checksum              72541