##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
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# are given in the paper "The Crystallographic Information File (CIF):       #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
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# in this CIF. For information consult the CIF software page                 #
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data_I
_audit_creation_method     'SHELXL-2016/6'
_journal_date_recd_electronic     2021-05-07
_journal_date_accepted     2021-06-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2021
_journal_volume     77
_journal_issue      7
_journal_page_first     692
_journal_page_last     695
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989021005673
_journal_coeditor_code     DX2037
_publ_contact_author_name     'Alexey Tarasov'
_publ_contact_author_address
;
Laboratory of New Materials for Solar Energetics,
Faculty of Materials Science,
Lomonosov Moscow State University,
119991 Moscow,
Russian Federation
Department of Chemistry,
Lomonosov Moscow State University,
119991 Moscow,
Russian Federation
;
_publ_contact_author_email     'alexey.bor.tarasov@yandex.ru'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_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
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ordinartsev, Artem A.' .
;
Laboratory of New Materials for Solar Energetics, Faculty of Materials Science,
Lomonosov Moscow State University, 119991 Moscow,
Russian Federation
;
    'Petrov, Andrey A.' .
;
Laboratory of New Materials for Solar Energetics, Faculty of Materials Science,
Lomonosov Moscow State University, 119991 Moscow,
Russian Federation
;
    'Lyssenko, Konstantin A.' .
;
Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow,
Russian Federation
;
    'Petrov, Andrey V.' .
;
Institute of Chemistry, Saint-Petersburg State University, 198504,
Saint-Petersburg,
Russian Federation
;
    'Goodilin, Eugene A.' .
;
Laboratory of New Materials for Solar Energetics, Faculty of Materials Science,
Lomonosov Moscow State University, 119991 Moscow, Russian Federation
Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow,
Russian Federation
Institute of General and Inorganic Chemistry, 119991
Moscow,
Russian Federation
;
    'Tarasov, Alexey B.' .
;
Laboratory of New Materials for Solar Energetics, Faculty of Materials Science,
Lomonosov Moscow State University, 119991 Moscow, Russian Federation
Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow,
Russian Federation
;
_publ_section_synopsis
;
A novel triiodide phase of the formamidinium cation, CH₅N₂⁺\\cdotI₃⁻,
crystallizes in the triclinic space group P\=1 at a temperature of 100
K. The structure consists of two independent isolated triiodide ions located
on inversion centers. The centrosymmetric character of I₃⁻ was
additionally confirmed by the observed pronounced peaks of symmetrical
oscillations of I₃⁻ at 115--116 cm⁻¹ in Raman scattering spectra.
;
_chemical_name_systematic
;
Formamidinium triiodide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C H5 N2 +, I3 -'
_chemical_formula_sum     'C H5 I3 N2'
_chemical_formula_iupac     'C H5 N2 +, I3 -'
_chemical_formula_weight     425.77
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.0767(10)
_cell_length_b     6.1886(11)
_cell_length_c     11.727(2)
_cell_angle_alpha     97.512(6)
_cell_angle_beta     100.345(6)
_cell_angle_gamma     99.437(6)
_cell_volume     422.10(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     899
_cell_measurement_theta_min     3.45
_cell_measurement_theta_max     29.12
_cell_measurement_temperature     110(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.257
_exptl_crystal_size_mid     0.187
_exptl_crystal_size_min     0.080
_exptl_crystal_density_diffrn     3.350
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     368
_exptl_absorpt_coefficient_mu     11.014
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2019)
;
_exptl_absorpt_correction_T_min     0.043680
_exptl_absorpt_correction_T_max     0.092177
_diffrn_ambient_temperature     110(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method     'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean     7.31
_diffrn_reflns_number     4015
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_theta_min     1.790
_diffrn_reflns_theta_max     28.998
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     15
_refine_special_details
;
 Refined as a three-component twin
;
_reflns_number_total     4015
_reflns_number_gt     2217
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1522
_refine_ls_R_factor_gt     0.0844
_refine_ls_wR_factor_gt     0.1674
_refine_ls_wR_factor_ref     0.2004
_refine_ls_goodness_of_fit_ref     0.979
_refine_ls_restrained_S_all     0.979
_refine_ls_number_reflns     4015
_refine_ls_number_parameters     60
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0803P)²+4.4757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.452
_refine_diff_density_min     -2.520
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    I I1 1.000000 0.000000 0.500000 0.0261(5) Uani d 1 . .
    C C1 0.515(3) 0.307(3) 0.216(2) 0.023(4) Uani d 1 . .
    H H1A 0.481532 0.352625 0.141658 0.027 Uiso calc 1 . .
    N N1 0.372(4) 0.157(3) 0.238(2) 0.051(7) Uani d 1 . .
    H H1B 0.396378 0.110694 0.306643 0.061 Uiso calc 1 . .
    H H1C 0.246338 0.097725 0.185971 0.061 Uiso calc 1 . .
    I I2 0.7214(3) 0.2999(2) 0.58692(14) 0.0318(5) Uani d 1 . .
    N N2 0.705(3) 0.406(4) 0.2867(17) 0.037(5) Uani d 1 . .
    H H2A 0.741417 0.369243 0.356493 0.044 Uiso calc 1 . .
    H H2B 0.796631 0.510952 0.264606 0.044 Uiso calc 1 . .
    I I3 1.000000 0.500000 1.000000 0.0258(5) Uani d 1 . .
    I I4 0.7825(3) 0.8407(2) 1.10514(14) 0.0313(4) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    I1 I2 . 2.9165(14) ?
    I1 I2 2_756 2.9165(14) ?
    C1 N1 . 1.25(3) ?
    C1 N2 . 1.30(3) ?
    C1 H1A . 0.9500 ?
    N1 H1B . 0.8800 ?
    N1 H1C . 0.8800 ?
    N2 H2A . 0.8800 ?
    N2 H2B . 0.8800 ?
    I3 I4 . 2.9209(14) ?
    I3 I4 2_767 2.9209(14) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    I2 I1 I2 . 2_756 180.0 ?
    N1 C1 N2 . . 125(3) ?
    N1 C1 H1A . . 117.3 ?
    N2 C1 H1A . . 117.3 ?
    C1 N1 H1B . . 120.0 ?
    C1 N1 H1C . . 120.0 ?
    H1B N1 H1C . . 120.0 ?
    C1 N2 H2A . . 120.0 ?
    C1 N2 H2B . . 120.0 ?
    H2A N2 H2B . . 120.0 ?
    I4 I3 I4 . 2_767 180.0 ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.164
_shelx_estimated_absorpt_T_max     0.473
