Halogen Bonding inside a Molecular Container
Hamdy S. El-Sheshtawy; Bassem S. Bassil; Khaleel I. Assaf; Ulrich Kortz; Werner M. Nau; Journal of the American Chemical Society 134 (2012) 19935–19941; doi:10.1021/ja3102902

data_4118961
_publ_contact_author_address
;
School of Engineering and Science, Jacobs University Bremen, 
Campus Ring 1, D-28759 Bremen, Germany
;
_publ_contact_author_email       w.nau@jacobs-university.de
_publ_contact_author_name        'Werner Nau'
_publ_section_title
;
 Halogen Bonding inside a Molecular Container
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19935
_journal_page_last               19941
_journal_paper_doi               10.1021/ja3102902
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C144 H192 Br19 I7 N96 Na10 O72'
_chemical_formula_weight         7056.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                80.543(5)
_cell_angle_beta                 74.260(4)
_cell_angle_gamma                63.628(4)
_cell_formula_units_Z            1
_cell_length_a                   15.7222(15)
_cell_length_b                   17.6914(18)
_cell_length_c                   24.123(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      3.34
_cell_volume                     5778.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117079
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       block
_exptl_crystal_F_000             3450
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.843
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1000P)^2^+170.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                9145
_reflns_number_total             11874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3102902_si_003.cif
_cod_data_source_block           try
_cod_original_cell_volume        5778.5(10)
_cod_database_code               4118961