Halogen Trimer-Mediated Hexagonal Host Framework of 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I)
Saha, Binoy K.; Jetti, Ram K. R.; Reddy, L. Sreenivas; Aitipamula, Srinivasulu; Nangia, Ashwini; Crystal Growth & Design 5 (2005) 887–; doi:10.1021/cg049691r

data_4504959
_publ_section_title
;
 Halogen Trimer-Mediated Hexagonal Host Framework of
 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from
 Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              887
_journal_paper_doi               10.1021/cg049691r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         '2(C21 H12 N3 O3 I3), C11 H10'
_chemical_formula_sum            'C53 H34 I6 N6 O6'
_chemical_formula_weight         1612.26
_chemical_name_common
'2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene'
_chemical_name_systematic
; 
  2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   15.5830(6)
_cell_length_b                   15.5830(6)
_cell_length_c                   18.3563(14)
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.61
_cell_volume                     3860.3(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8891
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker Nonius area detector scaling and absorption correction -V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0285P)^2^+8.7098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2000
_reflns_number_total             2073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049691rsi20040907_112754.cif
_cod_data_source_block           an17_m
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C53  H34  I6  N6  O6'
_cod_database_code               4504959