A 64-Nuclear Cubic Cage Incorporating Propeller-like FeIII8 Apices and HCOO- Edges
Tao Liu; Yan-Juan Zhang; Zhe-Ming Wang; Song Gao; Journal of the American Chemical Society 130 (2008) 10500–10501; doi:10.1021/ja803846z

data_4108181
_publ_section_title
;
 A 64-Nuclear Cubic Cage Incorporating Propeller-like FeIII8 Apices and
 HCOO- Edges
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10500
_journal_page_last               10501
_journal_paper_doi               10.1021/ja803846z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C255 H552 Cl12 Fe64 N32 O327'
_chemical_formula_weight         13299.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   'not included'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   28.8303(2)
_cell_length_b                   28.8303(2)
_cell_length_c                   110.4313(9)
_cell_measurement_reflns_used    317695
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      3.47
_cell_volume                     79491.6(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       131
_diffrn_reflns_limit_l_min       -131
_diffrn_reflns_number            317695
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             40740
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0607
_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^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                9108
_reflns_number_total             15564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803846z-file001_1.cif
_cod_data_source_block           Fe64
_cod_original_cell_volume        79491.5(10)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4108181