Polar host–guest assembly mediated by halogen‥π interaction: inclusion complexes of 2,4,6-tris(4-halophenoxy)-1,3,5-triazine (halo = chloro, bromo) with trihalobenzene (halo = bromo, iodo)
Jetti, Ram K. R.; Nangia, Ashwini; Xue, Feng; Mak, Thomas C. W.; Chemical Communications  (2001) 919–; doi:10.1039/b102150h

data_7114838
_publ_section_title
;
 Polar host--guest assembly mediated by halogen&#x2025;\p interaction:
 inclusion complexes of 2,4,6-tris(4-halophenoxy)-1,3,5-triazine (halo =
 chloro, bromo) with trihalobenzene (halo = bromo, iodo)
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              919
_journal_paper_doi               10.1039/b102150h
_journal_year                    2001
_chemical_formula_moiety         '(C21 H12 N3 O3 Cl3).(C6 H3 I3)'
_chemical_formula_sum            'C27 H15 Cl3 I3 N3 O3'
_chemical_formula_weight         916.47
_chemical_melting_point          488.6(5)
_chemical_name_common
;
2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine, triiodobenzene clathrate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.4817(6)
_cell_length_b                   15.4817(6)
_cell_length_c                   7.0107(4)
_cell_measurement_temperature    294(2)
_cell_volume                     1455.22(12)
_computing_cell_refinement       'SMART 5.0 (Bruker, 1998)'
_computing_data_collection       'SMART 5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT 4.0 (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8911
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.266
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                1750
_reflns_number_total             1979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102150h.txt
_cod_data_source_block           CLPOT.TIB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '215-216 deg C' was changed to
'488.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Hexagonal' changed to
'hexagonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               7114838