Crystal structure and Hirshfeld surface analysis of the salt 2-iodoethylammonium iodide – a possible side product upon synthesis of hybrid perovskites
Petrosova, Hanna R.; Naumova, Dina D.; Golenya, Irina A.; Buta, Ildiko; Gural'skiy, Il'ya A.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1226–1229; doi:10.1107/S205698902401034X

data_2023298
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the salt
 2-iodoethylammonium iodide -- a possible side product upon synthesis of
 hybrid perovskites
;
_journal_coeditor_code           WM5738
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1226
_journal_page_last               1229
_journal_paper_doi               10.1107/S205698902401034X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C2 H7 I N +, I -'
_chemical_formula_moiety         'C2 H7 I N +, I -'
_chemical_formula_sum            'C2 H7 I2 N'
_chemical_formula_weight         298.89
_chemical_name_systematic
;
2-Iodoethylammonium iodide
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.004(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3073(7)
_cell_length_b                   8.8800(6)
_cell_length_c                   9.3838(7)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2520
_cell_measurement_theta_min      3.1880
_cell_volume                     677.09(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.381
_diffrn_reflns_theta_min         2.507
_exptl_absorpt_coefficient_mu    9.161
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.932
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.069
_refine_diff_density_min         -1.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0505
_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^)+(0.1098P)^2^+4.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                2535
_reflns_number_total             2744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5738.cif
_cod_data_source_block           I
_cod_original_cell_volume        677.10(9)
_cod_database_code               2023298
_shelx_hkl_checksum              42906
_shelx_res_checksum              11766