Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features
Ordinartsev, Artem A.; Petrov, Andrey A.; Lyssenko, Konstantin A.; Petrov, Andrey V.; Goodilin, Eugene A.; Tarasov, Alexey B.; Acta Crystallographica Section E 77 (2021) 692–695; doi:10.1107/S2056989021005673

data_2243851
_publ_section_title
;
 Crystal structure of new formamidinium triiodide jointly refined by
 single-crystal XRD, Raman scattering spectroscopy and DFT assessment of
 hydrogen-bond network features
;
_journal_coeditor_code           DX2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              692
_journal_page_last               695
_journal_paper_doi               10.1107/S2056989021005673
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C H5 N2 +, I3 -'
_chemical_formula_moiety         'C H5 N2 +, I3 -'
_chemical_formula_sum            'C H5 I3 N2'
_chemical_formula_weight         425.77
_chemical_name_systematic
;
Formamidinium triiodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                97.512(6)
_cell_angle_beta                 100.345(6)
_cell_angle_gamma                99.437(6)
_cell_formula_units_Z            2
_cell_length_a                   6.0767(10)
_cell_length_b                   6.1886(11)
_cell_length_c                   11.727(2)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      3.45
_cell_volume                     422.10(13)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4015
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.790
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.014
_exptl_absorpt_correction_T_max  0.092177
_exptl_absorpt_correction_T_min  0.043680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2019)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.452
_refine_diff_density_min         -2.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0803P)^2^+4.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                2217
_reflns_number_total             4015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2037sup1.cif
_cod_data_source_block           I
_cod_database_code               2243851
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.473
_shelx_hkl_checksum              35131
_shelx_res_checksum              32747
_cod_database_fobs_code 2243851