Anion-sealed single-molecule capsules
Atwood, Jerry L.; Szumna, Agnieszka; Chemical Communications (Cambridge, United Kingdom)  (2003) 940–941; doi:10.1039/b301511d

data_7113791
_publ_section_title
;
 Anion-sealed single-molecule capsules
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   8
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              940
_journal_page_last               941
_journal_paper_doi               10.1039/b301511d
_journal_year                    2003
_chemical_formula_sum            'C126.5 H118.5 Cl N13.5 O21'
_chemical_formula_weight         2199.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 99.032(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.891(7)
_cell_length_b                   15.913(6)
_cell_length_c                   37.075(14)
_cell_measurement_reflns_used    28678
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      1.40
_cell_volume                     11007(7)
_computing_cell_refinement       'SMART (Bruker-Nonius)'
_computing_data_collection       'SMART (Bruker-Nonius)'
_computing_data_reduction        'SAINT (Bruker-Nonius)'
_computing_molecular_graphics    'X-Seed (L. Barbour)'
_computing_publication_material  'X-Seed (L. Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (P.T. Beurskens, G. P.T. Beurskens, R. de Gelder, S. Garcia-Granda, 
I. Israel, R.O. Gould, J. M. M. Smits)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART CCD'
_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  0.1671
_diffrn_reflns_av_sigmaI/netI    0.3035
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28678
_diffrn_reflns_theta_full        22.58
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   experimental
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         14428
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.2923
_refine_ls_R_factor_gt           0.1307
_refine_ls_shift/su_max          0.275
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.3429
_reflns_number_gt                5261
_reflns_number_total             14428
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104080
_cod_data_source_file            b301511d.txt
_cod_data_source_block           3xTMACl
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C126.50 H118.50 Cl N13.50 O21'
_cod_database_code               7113791