Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt
Konovalova, Irina S.; Shishkina, Svitlana V.; Kobzev, Dmytro; Semenova, Olha; Tatarets, Anatoliy; Acta Crystallographica Section E 77 (2021) 1203–1207; doi:10.1107/S2056989021011385

data_2243993
_publ_section_title
;
 Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and
 its quaternized salt
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1203
_journal_page_last               1207
_journal_paper_doi               10.1107/S2056989021011385
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C12 H14 Br2 N +, I -'
_chemical_formula_moiety         'C12 H14 Br2 N +, I -'
_chemical_formula_sum            'C12 H14 Br2 I N'
_chemical_formula_weight         458.96
_chemical_name_systematic
;
4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indol-1-ium iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
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_cell_length_b                   7.3719(5)
_cell_length_c                   11.7180(8)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.7560
_cell_volume                     720.53(9)
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_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
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_computing_structure_solution    '<i>SHELXT2014/5</i> (Sheldrick, 2015b)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1242
_reflns_number_total             1374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2011sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               2243993
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.511
_shelx_hkl_checksum              16619
_shelx_res_checksum              55909
_cod_database_fobs_code 2243993