Halogen Interactions in 2,4,5-Tribromoimidazolium Salts
Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig; Crystals 2 (2012) 1017–1033; doi:10.3390/cryst2031017

data_1508475
_publ_section_title
;
 Halogen Interactions in 2,4,5-Tribromoimidazolium Salts
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1017
_journal_page_last               1033
_journal_paper_doi               10.3390/cryst2031017
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C7 H6 Br3 N2, B F4'
_chemical_formula_sum            'C7 H6 B Br3 F4 N2'
_chemical_formula_weight         444.68
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-04-17T15:42:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   23.4674(4)
_cell_length_b                   23.4674(4)
_cell_length_c                   18.6531(4)
_cell_measurement_reflns_used    10124
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6042
_cell_measurement_theta_min      3.2809
_cell_volume                     10272.6(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0256388
_diffrn_orient_matrix_UB_12      -0.0039972
_diffrn_orient_matrix_UB_13      0.0195442
_diffrn_orient_matrix_UB_21      -0.0047956
_diffrn_orient_matrix_UB_22      -0.0298464
_diffrn_orient_matrix_UB_23      0.0002017
_diffrn_orient_matrix_UB_31      0.0153356
_diffrn_orient_matrix_UB_32      -0.0025769
_diffrn_orient_matrix_UB_33      -0.0326236
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31973
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    9.45
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.3
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy fragment'
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.2686
_exptl_crystal_size_mid          0.2346
_exptl_crystal_size_min          0.1679
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+99.3641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3838
_reflns_number_total             4684
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file
C7H6BBr3F4N2_I41a_CCDC881955_crystals-02-01017-s001_DC210.cif
_cod_data_source_block           cf252_2_chateigner_1508475
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1508475