Synthesis, Magnetism, and 57Fe Mössbauer Spectroscopic Study of a Family of [Ln3Fe7] Coordination Clusters (Ln = Gd, Tb, and Er)
Ghulam Abbas; Yanhua Lan; Valeriu Mereacre; Gernot Buth; Moulay T. Sagrati; Fernande Grandjean; Gary J. Long; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 52 (2013) 11767–11777; doi:10.1021/ic401011d

data_4336408
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 42135'
_publ_section_title
;
 Synthesis, Magnetism, and 57Fe M\"ossbauer Spectroscopic Study of a
 Family of [Ln3Fe7] Coordination Clusters (Ln = Gd, Tb, and Er)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11767
_journal_page_last               11777
_journal_paper_doi               10.1021/ic401011d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C64 H103 Er3 Fe7 N22 O27, Cl, 1.5(C H4 O), 7.5(H2 O)'
_chemical_formula_sum            'C65.5 H124 Cl Er3 Fe7 N22 O36'
_chemical_formula_weight         2724.05
_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                90.405(2)
_cell_angle_beta                 92.299(1)
_cell_angle_gamma                98.269(1)
_cell_formula_units_Z            2
_cell_length_a                   14.1532(2)
_cell_length_b                   17.1938(4)
_cell_length_c                   21.1108(4)
_cell_measurement_reflns_used    10924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.74
_cell_volume                     5079.33(17)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Oxford SuperNova'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76690
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.955
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         25817
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+18.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                18487
_reflns_number_total             25817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401011d_si_001_2.cif
_cod_data_source_block           fe7er3d
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4336408