An {Fe60} tetrahedral cage: building nanoscopic molecular assemblies through cyanometallate and alkoxo linkers.
Jiménez, J-R; Mondal, A.; Chamoreau, L.-M.; Fertey, P.; Tuna, F.; Julve, M.; Bousseksou, A.; Lescouëzec, R; Lisnard, L.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17610–17615; doi:10.1039/c6dt03151j

data_7040284
_publ_section_title
;
 An {Fe60} tetrahedral cage: building nanoscopic molecular assemblies
 through cyanometallate and alkoxo linkers.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17610
_journal_page_last               17615
_journal_paper_doi               10.1039/c6dt03151j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C296 H468 B12 Cl24 Fe60 O124 N108, 288 H2 O, 112 C H4 O'
_chemical_formula_sum            'C310 H596 B12 Cl24 Fe60 N108 O174'
_chemical_formula_weight         12952.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   42.8834(4)
_cell_length_c                   83.8832(10)
_cell_measurement_reflns_used    29731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      1.56
_cell_volume                     154260(3)
_computing_cell_refinement       'CrysalisPro, Agilent Technologies'
_computing_data_collection       CrysalisPro,
_computing_data_reduction        'CrysalisPro, Agilent Technologies'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6683
_diffrn_reflns_av_R_equivalents  0.1633
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            375739
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        15.500
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_exptl_absorpt_coefficient_mu    1.032
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_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             53056
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20654
_refine_ls_number_restraints     4494
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1985P)^2^+3383.8552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.3249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14233
_reflns_number_total             20654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03151j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7040284.cif.'
_cod_database_code               7040284
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11683