Synthesis and crystal structures of 2-bromo-1,3-dimethylimidazolium iodides
Lampl, Martin; Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig; Acta Crystallographica Section E 74 (2018) 497–501; doi:10.1107/S2056989018003390

data_2242415
_publ_section_title
;
 Synthesis and crystal structures of 2-bromo-1,3-dimethylimidazolium
 iodides
;
_journal_coeditor_code           HB7718
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              497
_journal_page_last               501
_journal_paper_doi               10.1107/S2056989018003390
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C5 H8 Br N2 +, 2I -, I2'
_chemical_formula_moiety         '2(C5 H8 Br N2 +), 2(I -), I2'
_chemical_formula_sum            'C10 H16 Br2 I4 N4'
_chemical_formula_weight         859.66
_chemical_name_systematic
;
2-Bromo-1,3-dimethylimidazolium iodide hemi(diiodide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'SHELXL-2017/1 (Sheldrick, 2017)'
_cell_angle_alpha                90
_cell_angle_beta                 97.812(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0861(4)
_cell_length_b                   14.4773(11)
_cell_length_c                   12.0303(7)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.276
_cell_volume                     1050.16(12)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2014).
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2014).
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2014).
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Gemini-R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6287
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.293
_diffrn_standards_decay_%        0.0(2)
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.736
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath shaped'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.974
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+8.6812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1746
_reflns_number_total             1912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7718sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2019-10-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C5 H8 Br N2 +, I -, 0.5(I2)'
_cod_original_formula_iupac      'C5 H8 Br N2 +, I -, 0.5I2'
_cod_original_formula_sum        'C5 H8 Br I2 N2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     429.83
_cod_database_code               2242415
_cod_database_fobs_code          2242415
_shelx_estimated_absorpt_t_min   0.127
_shelx_estimated_absorpt_t_max   0.510
_shelx_hkl_checksum              51662
_shelx_res_checksum              81796