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#$Date: 2021-06-09 08:19:57 +0300 (Wed, 09 Jun 2021) $
#$Revision: 266288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243851
loop_
_publ_author_name
'Ordinartsev, Artem A.'
'Petrov, Andrey A.'
'Lyssenko, Konstantin A.'
'Petrov, Andrey V.'
'Goodilin, Eugene A.'
'Tarasov, Alexey B.'
_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
;
APEX3 (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       'φ and ω 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
;
(TWINABS; 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/[σ²(Fo²)+(0.0803P)²+4.4757P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            dx2037sup1.cif
_cod_data_source_block           I
_cod_database_code               2243851
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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 ?
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) ?

_cod_database_fobs_code 2243851
