High-nuclearity 3d‒4f [FeIII5LnIII8] complexes: synthesis, structure and magnetic properties
Ako, Ayuk M.; Mereacre, Valeriu; Clérac, Rodolphe; Hewitt, Ian J.; Lan, Yanhua; Anson, Christopher E.; Powell, Annie K.; Dalton Transactions  (2007) 5245–; doi:10.1039/b714620p

data_7006322
_publ_section_title
;
 High-nuclearity 3d--4f [FeIII5LnIII8] complexes: synthesis, structure
 and magnetic properties
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5245
_journal_paper_doi               10.1039/b714620p
_journal_year                    2007
_chemical_formula_sum            'C112 H228 Fe5 N11 Nd8 O67'
_chemical_formula_weight         4234.22
_chemical_name_systematic
;
?
;
_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                92.295(1)
_cell_angle_beta                 92.288(1)
_cell_angle_gamma                106.969(1)
_cell_formula_units_Z            2
_cell_length_a                   16.2521(7)
_cell_length_b                   18.3484(8)
_cell_length_c                   29.9621(13)
_cell_measurement_reflns_used    24073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.30
_cell_volume                     8526.4(6)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'pale yellow-brown'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4246
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         36427
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                28132
_reflns_number_total             36427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714620p.txt
_cod_data_source_block           357a
_cod_database_code               7006322