Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.
Semenikhin, Oleksandr A.; Shova, Sergiu; Golenya, Irina A.; Naumova, Dina D.; Gural'skiy, Il'ya A.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 738–741; doi:10.1107/S2056989024005619

data_2023173
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis
 of hybrid perovskites.
;
_journal_coeditor_code           WM5723
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1107/S2056989024005619
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C2 H7 Br N +, Br -'
_chemical_formula_moiety         'C2 H7 Br N +, Br -'
_chemical_formula_sum            'C2 H7 Br2 N'
_chemical_formula_weight         204.91
_chemical_name_systematic
;
2-Bromoethylammonium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.546(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8966(4)
_cell_length_b                   8.3394(4)
_cell_length_c                   9.0089(4)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      30.0180
_cell_measurement_theta_min      2.6320
_cell_volume                     583.24(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4504
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.251
_diffrn_reflns_theta_min         2.624
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.469
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0280P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                1242
_reflns_number_total             1453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5723.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023173.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023173
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.771
_shelx_hkl_checksum              93166
_shelx_res_checksum              21198