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_1515443
_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, 5(C2 H3 N), 7(C2 N O4 S2 F6), (C O3 S F3)
;
_chemical_formula_sum            'C169 H123 F45 Fe4 N36 O31 S10'
_chemical_formula_weight         4553.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.876(5)
_cell_length_b                   38.443(8)
_cell_length_c                   22.391(5)
_cell_measurement_reflns_used    96889
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     23065(8)
_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-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.902
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
PLATON (Spek, 2003)
;
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4972(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         28751
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1069
_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^)+(0.1900P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3103
_reflns_number_gt                16997
_reflns_number_total             28751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00495b.txt
_cod_data_source_block           triflate
_cod_original_cell_volume        23064(8)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1515443