Encapsulation controlled single molecule magnetism in tetrathiafulvalene-capped cyanide-bridged cubes.
Mitsumoto, Kiyotaka; Nishikawa, Hiroyuki; Newton, Graham N.; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13601–13608; doi:10.1039/c2dt30908d

data_7020180
_publ_section_title
;
 Encapsulation controlled single molecule magnetism in
 tetrathiafulvalene-capped cyanide-bridged cubes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13601
_journal_page_last               13608
_journal_paper_doi               10.1039/c2dt30908d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'(C172 H152 B4 N68 Fe4 Ni4 O4 S28), 4(B F4), 4(H2 O), 24(C H4 O), 23(C3 H6 O)'
_chemical_formula_sum            'C265 H394 B8 F16 Fe4 N68 Ni4 O55 S28'
_chemical_formula_weight         7158.88
_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
_cell_angle_alpha                70.275(4)
_cell_angle_beta                 89.925(4)
_cell_angle_gamma                74.594(4)
_cell_formula_units_Z            2
_cell_length_a                   17.318(5)
_cell_length_b                   29.061(8)
_cell_length_c                   29.958(8)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.19
_cell_volume                     13618(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.2947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65760
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2641
_refine_ls_number_reflns         48300
_refine_ls_number_restraints     2519
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2571
_refine_ls_R_factor_gt           0.1501
_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^)+(0.1766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3913
_refine_ls_wR_factor_ref         0.4218
_reflns_number_gt                13267
_reflns_number_total             48300
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30908d.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13618(6)
_cod_database_code               7020180