New Members of Ferromagnetic Heteronuclear Ferric Wheels: Structure and Properties of {Fe4(Er, Lu)2} coordination clusters
Sebastian Schmidt; Denis Prodius; Ghenadie Novitchi; Valeriu Mereacre; George E Kostakis; Annie K.Powell; Chem.Commun. 48 (2012) 9825–; doi:10.1039/c2cc34361d

data_7108385
_publ_section_title
;
 New Members of Ferromagnetic Heteronuclear Ferric Wheels: Structure and
 Properties of {Fe4(Er, Lu)2} coordination clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              9825
_journal_paper_doi               10.1039/c2cc34361d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C54 H106 Er2 Fe4 N16 O24'
_chemical_formula_weight         1921.47
_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                115.920(8)
_cell_angle_beta                 100.591(9)
_cell_angle_gamma                99.214(9)
_cell_formula_units_Z            1
_cell_length_a                   12.3612(14)
_cell_length_b                   13.6377(17)
_cell_length_c                   13.7548(15)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      1.72
_cell_volume                     1972.7(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                4375
_reflns_number_total             8316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34361d.txt
_cod_data_source_block           1
_cod_original_cell_volume        1972.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108385