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_7114840
_publ_section_title
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 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)
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_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 Br3).(C6 H3 I3)'
_chemical_formula_sum            'C27 H15 Br3 I3 N3 O3'
_chemical_formula_weight         1049.85
_chemical_melting_point          491.15
_chemical_name_common
;
2,4,6-tris-(4-bromophenoxy)-1,3,5-triazine, triiodobenzene clathrate
;
_space_group_IT_number           173
_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                   15.6268(16)
_cell_length_b                   15.6268(16)
_cell_length_c                   7.0464(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1490.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10527
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    7.203
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(14)
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1941
_reflns_number_total             2406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102150h.txt
_cod_data_source_block           BRPOT.TIB
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '218 deg C' was changed to '491.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_database_code               7114840