Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene
Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.; Acta Crystallographica Section B 56 (2000) 1080–1084; doi:10.1107/S0108768100011551

data_2102184
_publ_section_title
;
 Halogen trimer synthons in crystal engineering: low-temperature X-ray
 and neutron diffraction study of the 1:1 complex of
 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene
;
_journal_coeditor_code           BM0035
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1080
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108768100011551
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H12 Cl3 N3 O3,C6 H3 Br3'
_chemical_formula_sum            'C27 H15 Br3 Cl3 N3 O3'
_chemical_formula_weight         771.00
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   15.166(6)
_cell_length_b                   15.166(6)
_cell_length_c                   6.743(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(5)
_cell_volume                     1343.2(9)
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(5)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30681
_diffrn_reflns_theta_full        16.92
_diffrn_reflns_theta_max         16.92
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    '1.080, at 1 Angstrom'
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 The linear absorption coefficient is wavelength dependent
 and it is calculated as: 
          mu = 0.46 + 0.62 * lambda  [cm^-1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             43.57
_exptl_crystal_size_max          6.0
_exptl_crystal_size_mid          1.5
_exptl_crystal_size_min          1.0
_refine_diff_density_max         3.229
_refine_diff_density_min         -3.980
_refine_diff_density_rms         0.606
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.560
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0834
_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^)+(0.0383P)^2^+59.8510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                3102
_reflns_number_total             3102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm0035.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1343(1)
_cod_database_code               2102184