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_4334672
_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 Er N6 O8, N O3, C H4 O '
_chemical_formula_sum            'C19 H26 Er N7 O12'
_chemical_formula_weight         711.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9980(10)
_cell_angle_beta                 95.893(2)
_cell_angle_gamma                94.7970(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9429(5)
_cell_length_b                   11.9438(6)
_cell_length_c                   13.8570(8)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.32
_cell_volume                     1301.81(13)
_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 0.985
_diffrn_measured_fraction_theta_max 0.866
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.26
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.4429
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         10872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                9500
_reflns_number_total             10872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400098c_si_032.cif
_cod_data_source_block           1668GuillotICMMO
_cod_database_code               4334672