Crystal structure and Hirshfeld surface analysis of the layered hybrid metal halide poly[bis(2-iodoethylammonium) [di-μ-iodido-diiodidogermanate(II)]]
Kucheriv, Olesia I.; Apostu, Mircea-Odin; Prysiazhna, Olena; Potaskalov, Vadim A.; Malinkin, Sergey O.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024011800

data_2023334
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the layered hybrid
 metal halide poly[bis(2-iodoethylammonium)
 [di-\m-iodido-diiodidogermanate(II)]]
;
_journal_coeditor_code           OO2009
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024011800
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C2 H7 I N)2 [Ge I4]'
_chemical_formula_moiety         '2(C2 H7 I N +), Ge I4 2-'
_chemical_formula_sum            'C4 H14 Ge I6 N2'
_chemical_formula_weight         924.16
_chemical_name_systematic
;
Poly[bis(2-iodoethylammonium) [di-\m-iodido-diiodidogermanate(II)]]
;
_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'
_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
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_cell_formula_units_Z            4
_cell_length_a                   8.1431(2)
_cell_length_b                   8.8362(2)
_cell_length_c                   25.1787(7)
_cell_measurement_reflns_used    10013
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      30.4960
_cell_measurement_theta_min      3.2620
_cell_volume                     1797.17(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
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CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.823
_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_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5413
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.216
_diffrn_reflns_theta_min         2.445
_exptl_absorpt_coefficient_mu    11.986
_exptl_absorpt_correction_T_max  0.852
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    3.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0215P)^2^+42.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4967
_reflns_number_total             5413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        1797.16(8)
_cod_database_code               2023334
_shelx_hkl_checksum              28687
_shelx_res_checksum              63160