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#$Date: 2024-01-06 11:56:39 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247672.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_7247672
loop_
_publ_author_name
'Montisci, Fabio'
'Lanza, Arianna'
'Fisch, Martin'
'Sonneville, Camille'
'Geng, Yan'
'Decurtins, Silvio'
'Reber, Christian'
'Liu, Shi-Xia'
'Macchi, Piero'
_publ_section_title
;
 High pressure behaviour of the organic semiconductor salt
 (TTF-BTD)₂I₃.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              31410
_journal_page_last               31417
_journal_paper_doi               10.1039/d3cp04220k
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C20 H8 I3 N4 S10'
_chemical_formula_weight         1005.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.070(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.718(4)
_cell_length_b                   9.9600(8)
_cell_length_c                   7.3352(8)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    283(8)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      2.0410
_cell_volume                     1446.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      283(8)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.087
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.2736
_exptl_crystal_size_mid          0.0971
_exptl_crystal_size_min          0.0358
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0310
_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)+(0.0384P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2189
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp04220k2.cif
_cod_data_source_block           283K
_cod_depositor_comments
'Adding full bibliography for 7247670--7247672.cif.'
_cod_original_cell_volume        1447.0(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247672
_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.
;
_shelxl_version_number           2012-9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5000 0.0000 0.5000 0.03741(16) Uani 1 4 d S T P . .
I2 I 0.35275(2) 0.0000 0.39573(6) 0.04452(15) Uani 1 2 d S T P . .
S1 S 0.61214(7) 0.0000 1.0837(2) 0.0427(4) Uani 1 2 d S T P . .
S2 S 0.92370(5) -0.14850(9) 1.24717(15) 0.0359(2) Uani 1 1 d . . . . .
S3 S 1.08080(6) 0.14725(10) 1.27185(17) 0.0422(3) Uani 1 1 d . . . . .
N1 N 0.66360(16) -0.1257(3) 1.1163(5) 0.0382(8) Uani 1 1 d . . . . .
C1 C 0.72590(18) -0.0719(4) 1.1540(5) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.78684(19) -0.1440(4) 1.1857(5) 0.0318(9) Uani 1 1 d . . . . .
H2 H 0.7874 -0.2374 1.1889 0.038 Uiso 1 1 calc R U . . .
C3 C 0.84491(18) -0.0723(3) 1.2113(5) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.9690(3) 0.0000 1.2564(7) 0.0299(12) Uani 1 2 d S T P . .
C5 C 1.0353(3) 0.0000 1.2664(7) 0.0311(12) Uani 1 2 d S T P . .
C10 C 1.1558(2) 0.0662(4) 1.2884(7) 0.0514(12) Uani 1 1 d . . . . .
H10 H 1.1951 0.1144 1.2971 0.062 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 I1 I2 180.0 . 5_656 ?
N1 S1 N1 101.6(2) 6 . ?
C4 S2 C3 96.06(19) . . ?
C10 S3 C5 94.5(2) . . ?
C1 N1 S1 105.8(3) . . ?
N1 C1 C2 126.0(3) . . ?
N1 C1 C1 113.4(2) . 6 ?
C2 C1 C1 120.6(2) . 6 ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C3 121.6(2) . 6 ?
C2 C3 S2 122.7(3) . . ?
C3 C3 S2 115.72(12) 6 . ?
C5 C4 S2 121.88(16) . . ?
C5 C4 S2 121.88(16) . 6 ?
S2 C4 S2 116.2(3) . 6 ?
C4 C5 S3 122.43(16) . 6 ?
C4 C5 S3 122.43(16) . . ?
S3 C5 S3 115.1(3) 6 . ?
C10 C10 S3 117.92(15) 6 . ?
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 2.9193(7) . ?
I1 I2 2.9194(7) 5_656 ?
S1 N1 1.616(3) 6 ?
S1 N1 1.616(3) . ?
S2 C4 1.742(3) . ?
S2 C3 1.749(4) . ?
S3 C10 1.724(4) . ?
S3 C5 1.738(3) . ?
N1 C1 1.349(5) . ?
C1 C2 1.411(5) . ?
C1 C1 1.433(7) 6 ?
C2 C3 1.364(5) . ?
C3 C3 1.440(7) 6 ?
C4 C5 1.355(7) . ?
C4 S2 1.742(3) 6 ?
C5 S3 1.738(3) 6 ?
C10 C10 1.319(9) 6 ?
