#------------------------------------------------------------------------------
#$Date: 2023-05-04 04:18:38 +0300 (Thu, 04 May 2023) $
#$Revision: 282977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246718
loop_
_publ_author_name
'Walusiak, Benjamin W.'
'Raghavan, Adharsh'
'Cahill, Christopher L.'
_publ_section_title
;
 Bandgap modification in 0D tellurium iodide perovskite derivatives via
 incorporation of polyiodide species
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              13477
_journal_page_last               13492
_journal_paper_doi               10.1039/D3RA00996C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'I6 Te1, 2(C4 H5 N2), 2(I2)'
_chemical_formula_sum            'C8 H8 I10 N4 Te'
_chemical_formula_weight         1556.82
_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   mixed
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                81.7110(10)
_cell_angle_beta                 79.8470(10)
_cell_angle_gamma                69.0100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4074(3)
_cell_length_b                   11.5528(4)
_cell_length_c                   13.8021(4)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.34
_cell_volume                     1373.20(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63646
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.327
_exptl_absorpt_correction_T_max  0.7561
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    3.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0056P)²+3.5124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8015
_reflns_number_total             8378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00996c2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C8 H8 I10 N4 Te1'
_cod_database_code               7246718
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 1.11038(2) 0.12452(2) 0.21945(2) 0.00758(4) Uani 1 1 d . . . . .
I1 I 1.03171(3) 0.28148(2) 0.38843(2) 0.01526(4) Uani 1 1 d . . . . .
C1 C 0.1507(4) 0.1844(3) 0.7887(3) 0.0149(6) Uani 1 1 d . . . . .
H1 H 0.230506 0.113133 0.811026 0.018 Uiso 1 1 calc R U . . .
N1 N 0.1623(3) 0.2301(3) 0.6945(2) 0.0151(5) Uani 1 1 d . . . . .
HN1 H 0.242627 0.193021 0.652611 0.018 Uiso 1 1 calc R U . . .
N2 N -0.0887(3) 0.3425(3) 0.8226(2) 0.0123(5) Uani 1 1 d . . . . .
I2 I 0.77221(2) 0.15743(2) 0.21264(2) 0.01303(4) Uani 1 1 d . . . . .
C2 C 0.0223(4) 0.2407(3) 0.8540(2) 0.0132(6) Uani 1 1 d . . . . .
H2 H 0.013084 0.207315 0.920924 0.016 Uiso 1 1 calc R U . . .
C3 C -0.0744(4) 0.3898(3) 0.7291(2) 0.0135(6) Uani 1 1 d . . . . .
H3 H -0.151537 0.463569 0.707395 0.016 Uiso 1 1 calc R U . . .
N3 N -0.3654(3) 0.4517(3) 0.9408(2) 0.0136(5) Uani 1 1 d . . . . .
HN3 H -0.292(7) 0.418(5) 0.898(4) 0.047(16) Uiso 1 1 d . . . . .
I3 I 1.19938(2) -0.02040(2) 0.05086(2) 0.01274(4) Uani 1 1 d . . . . .
C4 C 0.0521(4) 0.3321(3) 0.6636(2) 0.0158(6) Uani 1 1 d . . . . .
H4 H 0.060718 0.365044 0.596539 0.019 Uiso 1 1 calc R U . . .
N4 N 0.3924(3) 0.0830(3) 0.5600(2) 0.0144(5) Uani 1 1 d . . . . .
I4 I 1.42387(2) 0.09720(2) 0.21422(2) 0.01244(4) Uani 1 1 d . . . . .
C5 C -0.4239(4) 0.3764(3) 1.0045(3) 0.0159(6) Uani 1 1 d . . . . .
H5 H -0.371415 0.289063 1.008387 0.019 Uiso 1 1 calc R U . . .
I5 I 1.11726(2) -0.09189(2) 0.36169(2) 0.01128(4) Uani 1 1 d . . . . .
I6 I 1.07066(2) 0.35321(2) 0.08355(2) 0.01226(4) Uani 1 1 d . . . . .
C6 C -0.4391(4) 0.5742(3) 0.9352(2) 0.0160(6) Uani 1 1 d . . . . .
H6 H -0.397604 0.627644 0.889699 0.019 Uiso 1 1 calc R U . . .
I8 I 0.45898(2) 0.70762(2) 0.25527(2) 0.01377(4) Uani 1 1 d . . . . .
C8 C 0.5356(4) 0.0845(3) 0.5402(2) 0.0157(6) Uani 1 1 d . . . . .
H8 H 0.562677 0.143149 0.567820 0.019 Uiso 1 1 calc R U . . .
I7 I 0.73408(2) 0.54141(2) 0.18174(2) 0.01179(4) Uani 1 1 d . . . . .
C7 C 0.3543(4) -0.0002(3) 0.5211(2) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.252355 -0.001539 0.535277 0.019 Uiso 1 1 calc R U . . .
I10 I 0.28229(3) 0.49942(2) 0.49253(2) 0.01685(4) Uani 1 1 d . . . . .
I9 I 0.49866(3) 0.34530(2) 0.36285(2) 0.01605(4) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Te1 I3 88.567(8) . . ?
I4 Te1 I5 95.875(8) . . ?
I3 Te1 I5 93.301(8) . . ?
I4 Te1 I6 89.179(8) . . ?
I3 Te1 I6 89.410(8) . . ?
I5 Te1 I6 174.318(9) . . ?
I4 Te1 I1 88.834(8) . . ?
I3 Te1 I1 176.659(9) . . ?
I5 Te1 I1 89.052(8) . . ?
I6 Te1 I1 88.455(8) . . ?
I4 Te1 I2 176.835(9) . . ?
I3 Te1 I2 89.184(7) . . ?
I5 Te1 I2 86.477(7) . . ?
I6 Te1 I2 88.572(8) . . ?
I1 Te1 I2 93.330(8) . . ?
N1 C1 C2 120.0(3) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 N1 C4 120.0(3) . . ?
C1 N1 HN1 120.0 . . ?
C4 N1 HN1 120.0 . . ?
C3 N2 C2 119.9(3) . . ?
N2 C2 C1 119.8(3) . . ?
N2 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N2 C3 C4 120.2(3) . . ?
N2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 N3 C5 120.1(3) . . ?
C6 N3 HN3 122(4) . . ?
C5 N3 HN3 117(4) . . ?
N1 C4 C3 120.0(3) . . ?
N1 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C8 N4 C7 119.9(3) . . ?
N3 C5 C6 119.9(3) . 2_467 ?
N3 C5 H5 120.0 . . ?
C6 C5 H5 120.0 2_467 . ?
N3 C6 C5 120.0(3) . 2_467 ?
N3 C6 H6 120.0 . . ?
C5 C6 H6 120.0 2_467 . ?
N4 C8 C7 120.1(3) . 2_656 ?
N4 C8 H8 119.9 . . ?
C7 C8 H8 119.9 2_656 . ?
N4 C7 C8 120.0(3) . 2_656 ?
N4 C7 H7 120.0 . . ?
C8 C7 H7 120.0 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 I4 2.8402(3) . ?
Te1 I3 2.8899(3) . ?
Te1 I5 2.9365(3) . ?
Te1 I6 2.9579(3) . ?
Te1 I1 2.9874(3) . ?
Te1 I2 3.0826(3) . ?
C1 N1 1.332(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9500 . ?
N1 C4 1.335(4) . ?
N1 HN1 0.8800 . ?
N2 C3 1.330(4) . ?
N2 C2 1.340(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
N3 C6 1.332(4) . ?
N3 C5 1.336(4) . ?
N3 HN3 0.84(6) . ?
C4 H4 0.9500 . ?
N4 C8 1.333(4) . ?
N4 C7 1.343(4) . ?
C5 C6 1.382(5) 2_467 ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
I8 I7 2.7369(3) . ?
C8 C7 1.393(4) 2_656 ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
I10 I9 2.7488(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C4 1.7(5) . . . . ?
C3 N2 C2 C1 -0.8(5) . . . . ?
N1 C1 C2 N2 -1.2(5) . . . . ?
C2 N2 C3 C4 2.1(5) . . . . ?
C1 N1 C4 C3 -0.4(5) . . . . ?
N2 C3 C4 N1 -1.5(5) . . . . ?
C6 N3 C5 C6 -0.2(6) . . . 2_467 ?
C5 N3 C6 C5 0.2(6) . . . 2_467 ?
C7 N4 C8 C7 0.2(6) . . . 2_656 ?
C8 N4 C7 C8 -0.2(5) . . . 2_656 ?
