#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:56:39 +0100 (Sat 06 de Jan de 2024) $
#$Revision: 288910 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/76/7247671.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_7247671
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                 107.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.7153(6)
_cell_length_b                   9.9754(3)
_cell_length_c                   7.3562(2)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      27.6250
_cell_measurement_theta_min      2.0400
_cell_volume                     1452.25(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      323(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.188
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.3468
_exptl_crystal_size_mid          0.1464
_exptl_crystal_size_min          0.0194
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0326
_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)+(0.0554P)²+2.4463P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2569
_reflns_number_total             2979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp04220k2.cif
_cod_data_source_block           323K
_cod_depositor_comments
'Adding full bibliography for 7247670--7247672.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247671
_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 0.04161(16) Uani 1 4 d S T P . .
I2 I 0.35277(2) 0.0000 0.39549(6) 0.04911(16) Uani 1 2 d S T P . .
S1 S 0.61226(7) 0.0000 1.0844(3) 0.0465(4) Uani 1 2 d S T P . .
S2 S 0.92371(5) -0.14835(9) 1.24736(16) 0.0393(2) Uani 1 1 d . . . . .
S3 S 1.08070(6) 0.14701(11) 1.27216(18) 0.0459(3) Uani 1 1 d . . . . .
N1 N 0.66373(17) -0.1254(3) 1.1159(5) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.72596(19) -0.0715(4) 1.1543(6) 0.0342(8) Uani 1 1 d . . . . .
C2 C 0.7868(2) -0.1439(4) 1.1847(6) 0.0355(8) Uani 1 1 d . . . . .
H2 H 0.7872 -0.2371 1.1861 0.043 Uiso 1 1 calc R U . . .
C3 C 0.84491(19) -0.0726(3) 1.2118(5) 0.0318(8) Uani 1 1 d . . . . .
C4 C 0.9685(3) 0.0000 1.2562(8) 0.0330(11) Uani 1 2 d S T P . .
C5 C 1.0354(3) 0.0000 1.2662(8) 0.0354(12) Uani 1 2 d S T P . .
C6 C 1.1558(2) 0.0665(5) 1.2889(8) 0.0570(13) Uani 1 1 d . . . . .
H6 H 1.1950 0.1146 1.2977 0.068 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 101.5(2) 6 . ?
C4 S2 C3 95.86(19) . . ?
C6 S3 C5 94.5(2) . . ?
C1 N1 S1 105.8(3) . . ?
N1 C1 C2 125.7(4) . . ?
N1 C1 C1 113.5(2) . 6 ?
C2 C1 C1 120.7(2) . 6 ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C3 121.5(2) . 6 ?
C2 C3 S2 122.9(3) . . ?
C3 C3 S2 115.63(12) 6 . ?
C5 C4 S2 121.60(16) . 6 ?
C5 C4 S2 121.60(16) . . ?
S2 C4 S2 116.8(3) 6 . ?
C4 C5 S3 122.30(17) . . ?
C4 C5 S3 122.30(17) . 6 ?
S3 C5 S3 115.4(3) . 6 ?
C6 C6 S3 117.82(17) 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 2.9167(4) . ?
I1 I2 2.9168(4) 5_656 ?
S1 N1 1.615(4) 6 ?
S1 N1 1.615(4) . ?
S2 C4 1.737(3) . ?
S2 C3 1.747(4) . ?
S3 C6 1.722(5) . ?
S3 C5 1.735(3) . ?
N1 C1 1.347(5) . ?
C1 C2 1.411(5) . ?
C1 C1 1.427(7) 6 ?
C2 C3 1.361(5) . ?
C3 C3 1.448(7) 6 ?
C4 C5 1.366(7) . ?
C4 S2 1.737(3) 6 ?
C5 S3 1.735(3) 6 ?
C6 C6 1.326(10) 6 ?
