A ferromagnetically coupled Fe42 cyanide-bridged nanocage
Soonchul Kang; Hui Zheng; Tao Liu; Kohei Hamachi; Shinji Kanegawa; Kunihisa Sugimoto; Yoshihito Shiota; Shinya Hayami; Masaki Mito; Tetsuya Nakamura; Motohiro Nakano; Michael L. Baker; Hiroyuki Nojiri; Kazunari Yoshizawa; Chunying Duan; Osamu Sato; Nature Communications 6 (2015) 5955–; doi:10.1038/ncomms6955

data_1548272
_publ_section_title
;
 A ferromagnetically coupled Fe42 cyanide-bridged nanocage
;
_journal_name_full               'Nature Communications'
_journal_page_first              5955
_journal_paper_doi               10.1038/ncomms6955
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C450 H548 B24 F18 Fe42 N240 O88 S6'
_chemical_formula_sum            'C450 H548 B24 F18 Fe42 N240 O88 S6'
_chemical_formula_weight         13866.79
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      222
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.7679(13)
_cell_length_b                   30.7679(13)
_cell_length_c                   30.7679(13)
_cell_measurement_reflns_used    77142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      0.81
_cell_volume                     29127(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku MercuryCCD2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61860
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            100441
_diffrn_reflns_theta_full        23.65
_diffrn_reflns_theta_max         23.65
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             14204
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.438
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+211.9929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                4813
_reflns_number_total             5574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms6955-s3.cif
_cod_data_source_block           fe42asprepared-100K
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               1548272