#------------------------------------------------------------------------------
#$Date: 2023-05-04 04:18:38 +0300 (Thu, 04 May 2023) $
#$Revision: 282977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246719.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_7246719
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         'C5 H5 Cl N, I3, H2 O'
_chemical_formula_sum            'C5 H7 Cl I3 N O'
_chemical_formula_weight         513.27
_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                95.461(2)
_cell_angle_beta                 99.379(2)
_cell_angle_gamma                107.782(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0961(3)
_cell_length_b                   7.8772(3)
_cell_length_c                   11.4958(5)
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.75
_cell_volume                     596.48(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21792
_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         30.559
_diffrn_reflns_theta_min         2.748
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    8.041
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5704
_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            brown
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+0.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2682
_reflns_number_total             3661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00996c2.cif
_cod_data_source_block           'global_CCDC2'
_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_database_code               7246719
_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
I1 I 0.77506(4) 0.25561(3) 0.87938(2) 0.02903(7) Uani 1 1 d . . . . .
O1 O 0.3140(4) 0.3359(3) -0.0287(2) 0.0317(6) Uani 1 1 d G . . . .
HO1 H 0.187217 0.328149 -0.040423 0.048 Uiso 1 1 d G U . . .
H2O1 H 0.312774 0.228652 -0.056149 0.048 Uiso 1 1 d G U . . .
Cl1 Cl 0.7014(2) 0.32985(18) 0.57934(10) 0.0506(3) Uani 1 1 d . . . . .
C1 C 0.4201(6) 0.2595(5) 0.2442(4) 0.0346(9) Uani 1 1 d . . . . .
H1 H 0.311346 0.170830 0.190050 0.042 Uiso 1 1 calc R U . . .
I2 I 0.84155(4) 0.15231(3) 1.11928(2) 0.02299(6) Uani 1 1 d . . . . .
C2 C 0.4742(7) 0.2301(6) 0.3584(4) 0.0391(10) Uani 1 1 d . . . . .
H2 H 0.405002 0.121286 0.384167 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6303(7) 0.3609(6) 0.4345(3) 0.0327(9) Uani 1 1 d . . . . .
I3 I 0.90831(4) 0.04696(3) 1.35287(2) 0.02855(7) Uani 1 1 d . . . . .
C4 C 0.7312(7) 0.5187(5) 0.3973(3) 0.0378(10) Uani 1 1 d . . . . .
H4 H 0.839037 0.609976 0.450361 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6714(7) 0.5405(5) 0.2809(3) 0.0393(11) Uani 1 1 d . . . . .
H5 H 0.739001 0.647297 0.252363 0.047 Uiso 1 1 calc R U . . .
N1 N 0.5190(6) 0.4117(4) 0.2088(3) 0.0308(8) Uani 1 1 d . . . . .
HN1 H 0.479(6) 0.421(5) 0.142(3) 0.026(11) Uiso 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'
O O 0.0106 0.0060 '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'
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
HO1 O1 H2O1 104.5 . . ?
N1 C1 C2 120.3(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
I3 I2 I1 179.193(11) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 Cl1 119.8(3) . . ?
C4 C3 Cl1 119.2(3) . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 119.8(4) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 N1 C1 122.4(4) . . ?
C5 N1 HN1 123(3) . . ?
C1 N1 HN1 115(3) . . ?
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
I1 I2 2.9543(3) . ?
O1 HO1 0.8700 . ?
O1 H2O1 0.8700 . ?
Cl1 C3 1.723(4) . ?
C1 N1 1.330(5) . ?
C1 C2 1.368(6) . ?
C1 H1 0.9500 . ?
I2 I3 2.8938(3) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.328(5) . ?
C5 H5 0.9500 . ?
N1 HN1 0.79(4) . ?
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
N1 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 Cl1 179.4(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
Cl1 C3 C4 C5 -180.0(3) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C4 C5 N1 C1 -0.3(6) . . . . ?
C2 C1 N1 C5 -0.3(6) . . . . ?
