Chain-Reaction Anion Exchange between Metal-Organic Cages
Shucong Ma; Maarten M. J. Smulders; Yana R. Hristova; Jack K. Clegg; Tanya K. Ronson; Salvatore Zarra; Jonathan R. Nitschke; Journal of the American Chemical Society 135 (2013) 5678–5684; doi:10.1021/ja311882h

data_4119581
_publ_section_title
;
 Chain-Reaction Anion Exchange between Metal-Organic Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5678
_journal_page_last               5684
_journal_paper_doi               10.1021/ja311882h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C192 H156 Fe4 N24 O12, 5.5(C2 H3 N), 8(Cl O4), 1.5(C6 H14 O)'
_chemical_formula_sum            'C212 H193.5 Cl8 Fe4 N29.5 O45.5'
_chemical_formula_weight         4389.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                118.873(17)
_cell_angle_beta                 109.64(4)
_cell_angle_gamma                93.55(3)
_cell_formula_units_Z            2
_cell_length_a                   20.495(9)
_cell_length_b                   25.670(12)
_cell_length_c                   25.757(15)
_cell_measurement_reflns_used    22333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      1.0
_cell_volume                     10755(11)
_computing_cell_refinement
'CELL_NOW (Bruker-Nonius, 2003), SAINT (Bruker-Nonius, 2003)'
_computing_data_collection
; 
Rigaku CrystalClear-SM Expert 2.0 r5 
;
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
; 
Rigaku CrystalClear-SM Expert 2.0 r5 
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30953
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.745532
_exptl_absorpt_correction_T_min  0.505585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       blade
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2555
_refine_ls_number_reflns         30972
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1328P)^2^+35.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                18574
_reflns_number_total             30972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311882h_si_002_2.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        10755(9)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C212 H193.50 Cl8 Fe4 N29.50 O45.50'
_cod_database_code               4119581