Selective anion binding by a “Chameleon” capsule with a dynamically reconfigurable exterior
Hristova, Yana R.; Smulders, Maarten M. J.; Clegg, Jack K.; Breiner, Boris; Nitschke, Jonathan R.; Chemical Science 2 (2011) 638–; doi:10.1039/c0sc00495b

data_1515442
_publ_section_title
;
 Selective anion binding by a &#x201C;Chameleon&#x201D; capsule with a
 dynamically reconfigurable exterior
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              638
_journal_paper_doi               10.1039/c0sc00495b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety
'C144 H108 Fe4 N24, 2(C2 H3 N), 8(C2 N O4 S2 F6)'
_chemical_formula_sum            'C254 H114 F24 Fe4 N34 O32 S16'
_chemical_formula_weight         5346.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.740(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.2292(14)
_cell_length_b                   20.7057(7)
_cell_length_c                   34.2007(10)
_cell_measurement_reflns_used    116234
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      1.00
_cell_volume                     24126.5(15)
_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 0.558
_diffrn_measured_fraction_theta_max 0.558
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15280
_diffrn_reflns_theta_full        18.83
_diffrn_reflns_theta_max         18.83
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.145
_exptl_absorpt_correction_T_min  0.631
_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    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10832
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
PLATON (Spek, 2003)
;
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1134
_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          0.2964
_refine_ls_wR_factor_ref         0.3177
_reflns_number_gt                6332
_reflns_number_total             10563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00495b.txt
_cod_data_source_block           empty
_cod_original_cell_volume        24126.5(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515442