An S-Shaped [Fe4Dy2] Complex Exhibiting Slow Relaxation of Magnetization: Synthesis, Magnetism, and Crystal Structures of a Family of [Fe4Ln2][Ln] Coordination Compounds (Ln = Nd, Gd, Tb, Dy, and Ho)
Sanjit Nayak; Olivier Roubeau; Simon J. Teat; Christine M. Beavers; Patrick Gamez; Jan Reedijk; Inorganic Chemistry 49 (2010) 216–221; doi:10.1021/ic901781a

data_4314459
_publ_contact_author_address
;Advanced Light Source
Lawrence Berkeley National Lab
One Cyclotron Rd
MS 7-100
Berkeley, CA 94720
;
_publ_contact_author_email       cmbeavers@lbl.gov
_publ_contact_author_name        'Christine M. Beavers'
_publ_contact_author_phone       (510)495-2448
_publ_section_title
;
 An S-Shaped [Fe4Dy2] Complex Exhibiting Slow Relaxation of Magnetization:
 Synthesis, Magnetism, and Crystal Structures of a Family of [Fe4Ln2][Ln]
 Coordination Compounds (Ln = Nd, Gd, Tb, Dy, and Ho)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              216
_journal_page_last               221
_journal_paper_doi               10.1021/ic901781a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C41.5 H54.7 Fe2 N7 Nd1.5 O25.84'
_chemical_formula_weight         1393.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.436(2)
_cell_length_b                   15.4647(13)
_cell_length_c                   25.171(2)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      3.53
_cell_volume                     11061.3(15)
_computing_cell_refinement       'SAINT V7.56A (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105860
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Sheldrick (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5611
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.646
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12225
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0942P)^2^+56.9362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                9807
_reflns_number_total             12225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901781a_si_001.cif
_cod_data_source_block           ns319
_cod_original_cell_volume        11061.3(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C41.50 H54.70 Fe2 N7 Nd1.50 O25.84'
_cod_database_code               4314459