Assembling triple helical amide-to-amide hydrogen bonded columns of tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via halogen...halogen interactions.
Rajput, Lalit; Chernyshev, Vladimir V.; Biradha, Kumar; Chemical communications (Cambridge, England) 46 (2010) 6530–6532; doi:10.1039/c0cc01551b

data_7112792
_publ_section_title
;
 Assembling triple helical amide-to-amide hydrogen bonded columns of
 tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via
 halogen...halogen interactions.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6530
_journal_page_last               6532
_journal_paper_doi               10.1039/c0cc01551b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C27 H18 Br3 N3 O3, 1.5(C4 H8 O)'
_chemical_formula_sum            'C33 H30 Br3 N3 O4.5'
_chemical_formula_weight         780.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.0
_cell_formula_units_Z            4
_cell_length_a                   21.9892(18)
_cell_length_b                   21.9892(18)
_cell_length_c                   7.3478(5)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.75
_cell_measurement_theta_min      2.32
_cell_volume                     3076.9(4)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       'Huber local program (Huber, 2002)'
_computing_data_reduction        'Huber local program'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  ' MRIA, SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            'Imaging Plate'
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    5.236
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_pd_block_diffractogram_id       Bromo_pattern
_pd_char_colour                  colourless
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        85.00
_pd_meas_2theta_range_min        3.00
_pd_meas_number_of_points        8201
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        85.00
_pd_proc_2theta_range_min        3.00
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0144
_pd_proc_ls_prof_wR_expected     0.0099
_pd_proc_ls_prof_wR_factor       0.0187
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.888
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    36
_refine_ls_number_parameters     151
_refine_ls_number_restraints     80
_refine_ls_R_I_factor            0.0667
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c0cc01551b.txt
_cod_data_source_block           3
_cod_database_code               7112792