Synthesis and Magnetic Properties of a New Family of Macrocyclic MII3LnIII Complexes: Insights into the Effect of Subtle Chemical Modification on Single-Molecule Magnet Behavior
Humphrey L. C. Feltham; Rodolphe Clérac; Liviu Ungur; Veacheslav Vieru; Liviu F. Chibotaru; Annie K. Powell; Sally Brooker; Inorganic Chemistry 51 (2012) 10603–10612; doi:10.1021/ic300819u

data_4330578
_publ_section_title
;
 Synthesis and Magnetic Properties of a New Family of Macrocyclic
 MII3LnIII Complexes: Insights into the Effect of Subtle Chemical
 Modification on Single-Molecule Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10603
_journal_page_last               10612
_journal_paper_doi               10.1021/ic300819u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H42 Ce Cu3 N9 O18'
_chemical_formula_sum            'C36 H42 Ce Cu3 N9 O18'
_chemical_formula_weight         1219.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                80.395(7)
_cell_angle_beta                 78.989(7)
_cell_angle_gamma                76.952(8)
_cell_formula_units_Z            2
_cell_length_a                   10.581(3)
_cell_length_b                   13.203(3)
_cell_length_c                   15.696(3)
_cell_measurement_reflns_used    8902
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.2415
_cell_measurement_theta_min      2.297
_cell_volume                     2079.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42759
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_correction_T_min  0.4629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.076
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+2.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                6989
_reflns_number_total             8449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300819u_si_002_1.cif
_cod_data_source_block           hf459
_cod_original_cell_volume        2079.1(8)
_cod_database_code               4330578