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_4314460
_publ_contact_author_address
;Advanced Light Source
Lawrence Berkeley National Lab
One Cyclotron Rd
MS 7-100
Berkeley, CA 94720
;
_publ_contact_author_name        'Christine M. Beavers'
_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 Dy1.5 Fe2 N7 O25.84'
_chemical_formula_weight         1420.51
_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                 92.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.325(2)
_cell_length_b                   15.4176(11)
_cell_length_c                   24.9861(18)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      3.54
_cell_volume                     10900.3(13)
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59461
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Sheldrick (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5683
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         11174
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+52.7830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                8929
_reflns_number_total             11174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901781a_si_002.cif
_cod_data_source_block           ns322
_cod_original_cell_volume        10900.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C41.50 H54.70 Dy1.50 Fe2 N7 O25.84'
_cod_database_code               4314460