Encapsulation, storage and controlled release of sulfur hexafluoride from a metal-organic capsule.
Riddell, Imogen A.; Smulders, Maarten M. J.; Clegg, Jack K.; Nitschke, Jonathan R.; Chemical communications (Cambridge, England) 47 (2011) 457–459; doi:10.1039/c0cc02573a

data_7125595
_publ_section_title
;
 Encapsulation, storage and controlled release of sulfur hexafluoride from
 a metal-organic capsule.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              457
_journal_page_last               459
_journal_paper_doi               10.1039/c0cc02573a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
Fe4 C160 H144 S12 O36 N28, 0.5(S F6), 15(H2 O)
;
_chemical_formula_sum            'C160 H174 F3 Fe4 N28 O51 S12.5'
_chemical_formula_weight         3986.42
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   33.788(12)
_cell_length_b                   33.788(7)
_cell_length_c                   39.938(8)
_cell_measurement_reflns_used    151114
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      1.00
_cell_volume                     39486(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w and \f 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  0.1287
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23796
_diffrn_reflns_theta_full        15.03
_diffrn_reflns_theta_max         15.03
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
PLATON (Spek, 2003)
;
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1335
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3527
_refine_ls_wR_factor_ref         0.3690
_reflns_number_gt                3684
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02573a.txt
_cod_data_source_block           squeezed
_cod_original_sg_symbol_Hall     '-P 3 2''c'
_cod_original_sg_symbol_H-M      P-3c1
_cod_original_formula_sum        'C160 H174 F3 Fe4 N28 O51 S12.50'
_cod_database_code               7125595