Subcomponent Self-Assembly of Rare-Earth Single-Molecule Magnets
Victoria E. Campbell; Régis Guillot; Eric Riviere; Pierre-Thomas Brun; Wolfgang Wernsdorfer; Talal Mallah; Inorganic Chemistry 52 (2013) 5194–5200; doi:10.1021/ic400098c

data_4334670
_publ_contact_author_address
;Institut de Chimie Mol\'eculaire et des Mat\'eriaux d?Orsay,
UMR CNRS 8182,
Universit\'e de Paris Sud 11,
91405 Orsay Cedex,
France.
;
_publ_contact_author_email       victoria.campbell@u-psud.fr
_publ_contact_author_fax         '+33 1 69 15 47 54'
_publ_contact_author_name        'Victoria E. Campbell'
_publ_contact_author_phone       '+33 1 69 15 47 56'
_publ_section_title
;
 Subcomponent Self-Assembly of Rare-Earth Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5194
_journal_page_last               5200
_journal_paper_doi               10.1021/ic400098c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H22 N6 O8 Tb, N O3, C H4 O'
_chemical_formula_sum            'C19 H26 N7 O12 Tb'
_chemical_formula_weight         703.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9678(4)
_cell_length_b                   8.0138(2)
_cell_length_c                   21.4325(5)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.78
_cell_volume                     2581.23(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappaX8 AEPX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+6.1525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                7051
_reflns_number_total             7770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400098c_si_030.cif
_cod_data_source_block           1528GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4334670