Electronic Structure and Magnetic Anisotropy in Lanthanoid Single-Ion Magnets with C3 Symmetry: The Ln(trenovan) Series.
Lucaccini, Eva; Baldoví, José J; Chelazzi, Laura; Barra, Anne-Laure; Grepioni, Fabrizia; Costes, Jean-Pierre; Sorace, Lorenzo; Inorganic chemistry 56 (2017) 4729–4739; doi:10.1021/acs.inorgchem.7b00413

data_4345633
_publ_section_title
;
 Electronic Structure and Magnetic Anisotropy in Lanthanoid Single-Ion
 Magnets with C3 Symmetry: The Ln(trenovan) Series.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4729
_journal_page_last               4739
_journal_paper_doi               10.1021/acs.inorgchem.7b00413
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C30 H33 N4 O6 Tm1'
_chemical_formula_sum            'C30 H33 N4 O6 Tm'
_chemical_formula_weight         714.52
_chemical_name_common            Tmtrenovan
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.0011(1)
_cell_length_b                   14.0011(1)
_cell_length_c                   8.3472(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     1417.08(4)
_computing_cell_refinement       'TOPAS (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'TOPAS (Coelho ,2007)'
_computing_structure_solution    'EXPO2013 (Altomare, 2013)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  char
_diffrn_radiation_monochromator  'Ge filtered'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_absorpt_coefficient_mu    6.285
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.0
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.079
_pd_proc_ls_prof_wR_expected     0.041
_pd_proc_ls_prof_wR_factor       0.097
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            ic7b00413_si_003.cif
_cod_data_source_block           trenovanTm
_cod_depositor_comments
'Adding full bibliography for 4345633--4345634.cif.'
_cod_original_cell_volume        1417.094(1)
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C30 H33 N4 O6 Tm1'
_cod_database_code               4345633