Exchange-Biased Dimers of Single-Molecule Magnets in OFF and ON States
Rashmi Bagai; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Journal of the American Chemical Society 129 (2007) 12918–12919; doi:10.1021/ja075382o

data_4110102
_publ_section_title
;
 Exchange-Biased Dimers of Single-Molecule Magnets in OFF and ON States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12918
_journal_page_last               12919
_journal_paper_doi               10.1021/ja075382o
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C121 H126 Fe9 N13 O38'
_chemical_formula_weight         2873.00
_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
_audit_update_record
;
2007-09-12 # Formatted by publCIF
;
_cell_angle_alpha                89.227(2)
_cell_angle_beta                 77.146(2)
_cell_angle_gamma                77.433(2)
_cell_formula_units_Z            2
_cell_length_a                   17.0412(15)
_cell_length_b                   19.8622(16)
_cell_length_c                   19.9519(17)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6421.9(9)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42636
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      0
_exptl_crystal_description       plates
_exptl_crystal_F_000             2962
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         28285
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                14022
_reflns_number_total             28285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja075382osi20070921_080113.cif
_cod_data_source_block           rb54
_cod_database_code               4110102