Folding of long-chain alkanediammonium ions promoted by a cucurbituril derivative.
Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle; Organic letters 10 (2008) 2577–2580; doi:10.1021/ol800893n

data_1504720
_publ_section_title
;
 Folding of long-chain alkanediammonium ions promoted by a cucurbituril
 derivative.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2577
_journal_page_last               2580
_journal_paper_doi               10.1021/ol800893n
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C43 H40 N24 O13, C9 H24 N2, I2, (H2 O)15'
_chemical_formula_sum            'C52 H94 I2 N26 O28'
_chemical_formula_weight         1785.33
_chemical_name_common            'CBPh diamine diiodide'
_chemical_name_systematic
;
CBPh diamine diiodide hydrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.6038(2)
_cell_length_b                   27.6038(2)
_cell_length_c                   27.6038(2)
_cell_measurement_reflns_used    37157
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.2
_cell_volume                     21033.3(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      610,610,610,205
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0242326
_diffrn_orient_matrix_UB_12      -0.0256654
_diffrn_orient_matrix_UB_13      -0.0081518
_diffrn_orient_matrix_UB_21      -0.0261257
_diffrn_orient_matrix_UB_22      -0.0197580
_diffrn_orient_matrix_UB_23      -0.0154194
_diffrn_orient_matrix_UB_31      0.0064862
_diffrn_orient_matrix_UB_32      0.0162079
_diffrn_orient_matrix_UB_33      -0.0317425
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            134638
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.81
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11016
_exptl_crystal_id                'Isaacs/WHuang 1,9 @150K'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.195
_platon_squeeze_details
;
Electron Count / Cell = 2445

Total Potential Solvent Accessible Void Vol = 4973.6 A^3^ = 23.6%
;
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         9175
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.09P)^2^+87.P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.864
_reflns_number_gt                8432
_reflns_number_total             9175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800893n-file005.cif
_cod_data_source_block           1597
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P213
_cod_database_code               1504720
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 2035
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 20.1
_diffrn_detector_distance-ccd    6.00
_diffrn_measurement_frame_size-ccd 512