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_7208810
_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_moiety
;
(C72 H76 N4 O8) (C6 F4 I2)2 (C2 H3 N)2
;
_chemical_formula_sum            'C88 H82 F8 I4 N6 O8'
_chemical_formula_weight         2011.20
_chemical_name_systematic
;
AR-ZZ4 pentyl 4-pyridyl cavitand, 1,4-I2-F4-benzene
;
_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                88.893(2)
_cell_angle_beta                 88.152(2)
_cell_angle_gamma                79.980(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3175(5)
_cell_length_b                   13.2596(6)
_cell_length_c                   25.4769(11)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.48
_cell_volume                     4095.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59351
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         22662
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                16219
_reflns_number_total             22662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26173a.txt
_cod_data_source_block           A1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208810