#------------------------------------------------------------------------------
#$Date: 2023-05-04 04:18:38 +0300 (Thu, 04 May 2023) $
#$Revision: 282977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246723.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_7246723
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(Br1 C5 H5 N1)'
_chemical_formula_sum            'C10 H10 Br2 I6 N2 Te'
_chemical_formula_weight         1207.02
_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           'APEX3 v2019.1-0'
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.829(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1949(6)
_cell_length_b                   14.1651(7)
_cell_length_c                   14.3164(7)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.29
_cell_volume                     2311.4(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            127245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.754
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6157
_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            black
_exptl_crystal_density_diffrn    3.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0208
_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)+(0.0081P)²+4.5625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             5743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00996c2.cif
_cod_data_source_block           'global_CCDC5'
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246723
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.49618(2) 0.62345(2) 0.23457(2) 0.00994(5) Uani 1 1 d . . . . .
N1 N 0.9909(3) 0.5565(2) 0.6440(2) 0.0167(7) Uani 1 1 d . . . . .
HN1 H 1.000899 0.618122 0.648326 0.020 Uiso 1 1 calc R U . . .
C1 C 0.8922(3) 0.5206(3) 0.6512(3) 0.0168(8) Uani 1 1 d . . . . .
H1 H 0.835021 0.561048 0.660808 0.020 Uiso 1 1 calc R U . . .
I1 I 0.62029(2) 0.49832(2) 0.15038(2) 0.01675(6) Uani 1 1 d . . . . .
I2 I 0.35799(2) 0.70067(2) 0.04517(2) 0.01459(6) Uani 1 1 d . . . . .
N2 N 0.9741(3) 0.8115(2) 0.0962(2) 0.0168(7) Uani 1 1 d . . . . .
HN2 H 0.982689 0.873133 0.095419 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8752(3) 0.4244(3) 0.6446(3) 0.0145(8) Uani 1 1 d . . . . .
H2 H 0.806181 0.397391 0.649560 0.017 Uiso 1 1 calc R U . . .
I4 I 0.63701(2) 0.54759(2) 0.44194(2) 0.01491(6) Uani 1 1 d . . . . .
Br4 Br 0.92622(4) 0.49114(3) 0.09775(3) 0.01873(9) Uani 1 1 d . . . . .
C4 C 1.0623(3) 0.4067(3) 0.6224(3) 0.0155(8) Uani 1 1 d . . . . .
H4 H 1.120384 0.367901 0.611741 0.019 Uiso 1 1 calc R U . . .
I3 I 0.68388(2) 0.76749(2) 0.26112(2) 0.01449(6) Uani 1 1 d . . . . .
Br3 Br 0.94295(4) 0.23616(3) 0.62593(3) 0.02060(9) Uani 1 1 d . . . . .
C3 C 0.9608(3) 0.3678(3) 0.6304(3) 0.0135(8) Uani 1 1 d . . . . .
C8 C 0.9460(3) 0.6221(3) 0.0970(3) 0.0134(8) Uani 1 1 d . . . . .
C7 C 0.8524(4) 0.6814(3) 0.0908(3) 0.0197(9) Uani 1 1 d . . . . .
H7 H 0.778778 0.656168 0.086885 0.024 Uiso 1 1 calc R U . . .
I6 I 0.37065(2) 0.75928(2) 0.32358(2) 0.01429(6) Uani 1 1 d . . . . .
C6 C 0.8694(4) 0.7770(3) 0.0904(3) 0.0224(9) Uani 1 1 d . . . . .
H6 H 0.806928 0.818928 0.086097 0.027 Uiso 1 1 calc R U . . .
I5 I 0.32186(2) 0.47716(2) 0.21201(2) 0.01393(6) Uani 1 1 d . . . . .
C5 C 1.0753(3) 0.5031(3) 0.6304(3) 0.0187(9) Uani 1 1 d . . . . .
H5 H 1.143720 0.531979 0.626292 0.022 Uiso 1 1 calc R U . . .
C9 C 1.0542(3) 0.6592(3) 0.1041(3) 0.0161(8) Uani 1 1 d . . . . .
H9 H 1.118615 0.619064 0.109542 0.019 Uiso 1 1 calc R U . . .
C10 C 1.0652(3) 0.7574(3) 0.1030(3) 0.0171(8) Uani 1 1 d . . . . .
H10 H 1.137694 0.785190 0.107156 0.020 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
I2 Te1 I1 93.401(11) . . ?
I2 Te1 I5 90.353(10) . . ?
I1 Te1 I5 89.255(10) . . ?
I2 Te1 I3 91.492(10) . . ?
I1 Te1 I3 88.886(11) . . ?
I5 Te1 I3 177.456(12) . . ?
I2 Te1 I6 86.550(10) . . ?
I1 Te1 I6 178.403(12) . . ?
I5 Te1 I6 92.341(10) . . ?
I3 Te1 I6 89.519(10) . . ?
I2 Te1 I4 177.020(12) . . ?
I1 Te1 I4 89.579(10) . . ?
I5 Te1 I4 89.622(10) . . ?
I3 Te1 I4 88.626(10) . . ?
I6 Te1 I4 90.473(10) . . ?
C1 N1 C5 123.3(4) . . ?
C1 N1 HN1 118.3 . . ?
C5 N1 HN1 118.3 . . ?
N1 C1 C2 119.2(4) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C10 N2 C6 123.3(4) . . ?
C10 N2 HN2 118.3 . . ?
C6 N2 HN2 118.3 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 Br3 119.7(3) . . ?
C4 C3 Br3 119.0(3) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 Br4 119.7(3) . . ?
C7 C8 Br4 119.6(3) . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N2 C6 C7 120.0(4) . . ?
N2 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N1 C5 C4 120.0(4) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 119.7(4) . . ?
N2 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
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 I2 2.8529(4) . ?
Te1 I1 2.8605(4) . ?
Te1 I5 2.9034(4) . ?
Te1 I3 2.9879(4) . ?
Te1 I6 3.0094(3) . ?
Te1 I4 3.0482(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.346(5) . ?
N1 HN1 0.8800 . ?
C1 C2 1.376(5) . ?
C1 H1 0.9500 . ?
N2 C10 1.324(5) . ?
N2 C6 1.343(5) . ?
N2 HN2 0.8800 . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
Br4 C8 1.872(4) . ?
C4 C5 1.375(5) . ?
C4 C3 1.397(5) . ?
C4 H4 0.9500 . ?
Br3 C3 1.876(4) . ?
C8 C9 1.389(5) . ?
C8 C7 1.394(5) . ?
C7 C6 1.370(6) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.398(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
