The quest for a molecular capsule assembled via halogen bonds
Aakeröy, Christer B.; Rajbanshi, Arbin; Metrangolo, Pierangelo; Resnati, Giuseppe; Parisi, Melchiorre F.; Desper, John; Pilati, Tullio; CrystEngComm 14 (2012) 6366–; doi:10.1039/c2ce26173a

data_7208811
_publ_section_title
;
 The quest for a molecular capsule assembled via halogen bonds
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6366
_journal_paper_doi               10.1039/c2ce26173a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C159 H160.5 F16 I4 N9.5 O16'
_chemical_formula_weight         3272.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                100.106(10)
_cell_angle_beta                 98.682(10)
_cell_angle_gamma                110.342(9)
_cell_formula_units_Z            2
_cell_length_a                   18.758(3)
_cell_length_b                   19.828(3)
_cell_length_c                   22.558(3)
_cell_measurement_temperature    120(2)
_cell_volume                     7538(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.828
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1890
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32541
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_correction_T_min  0.6843
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3330
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.458
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     941
_refine_ls_number_reflns         32542
_refine_ls_number_restraints     1037
_refine_ls_restrained_S_all      2.219
_refine_ls_R_factor_all          0.3358
_refine_ls_R_factor_gt           0.2076
_refine_ls_shift/su_max          0.017
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4356
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26173a.txt
_cod_data_source_block           B2
_cod_original_cell_volume        7538.1(19)
_cod_original_formula_sum        'C159 H160.50 F16 I4 N9.50 O16'
_cod_database_code               7208811