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_1508474
_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         'C8 H8 Br3 N2, F6 P'
_chemical_formula_sum            'C8 H8 Br3 F6 N2 P'
_chemical_formula_weight         516.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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             2011-04-20T09:42:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.476(4)
_cell_angle_beta                 100.965(4)
_cell_angle_gamma                92.884(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2368(5)
_cell_length_b                   13.4522(8)
_cell_length_c                   13.6605(6)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.2581
_cell_measurement_theta_min      3.2915
_cell_volume                     1481.96(14)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_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 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1480299
_diffrn_orient_matrix_UB_12      -0.0670272
_diffrn_orient_matrix_UB_13      0.0152848
_diffrn_orient_matrix_UB_21      -0.1195135
_diffrn_orient_matrix_UB_22      -0.0922531
_diffrn_orient_matrix_UB_23      -0.0020847
_diffrn_orient_matrix_UB_31      -0.0151007
_diffrn_orient_matrix_UB_32      -0.0135361
_diffrn_orient_matrix_UB_33      -0.1139999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16144
_diffrn_reflns_theta_full        67.20
_diffrn_reflns_theta_max         67.68
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    11.698
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.44338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+4.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4748
_reflns_number_total             5289
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file
C8H8Br3F6N2P_P-1_CCDC881954_crystals-02-01017-s001_DC209.cif
_cod_data_source_block           cf251_2_chateigner_1508474
_cod_database_code               1508474