Raising the Spin of FeIII7 Disklike Clusters: The Power of Molecular Spin Frustration
Shreya Mukherjee; Rashmi Bagai; Khalil A. Abboud; George Christou; Inorganic Chemistry 50 (2011) 3849–3851; doi:10.1021/ic200256j

data_4325010
_publ_section_title
;
 Raising the Spin of FeIII7 Disklike Clusters: The Power of Molecular Spin
 Frustration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3849
_journal_page_last               3851
_journal_paper_doi               10.1021/ic200256j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C56 H86 Cl6 Fe7 N12 O30.5'
_chemical_formula_weight         2019.02
_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
_audit_update_record
; 
2008-11-05 # Formatted by publCIF 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.965(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.482(2)
_cell_length_b                   27.531(2)
_cell_length_c                   24.448(2)
_cell_measurement_reflns_used    263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     15675(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52997
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         17914
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.008
_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)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                9834
_reflns_number_total             17914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200256j_si_001_2.cif
_cod_data_source_block           sm32
_cod_original_formula_sum        'C56 H86 Cl6 Fe7 N12 O30.50'
_cod_database_code               4325010