#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:10:48 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242880.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_7242880
loop_
_publ_author_name
'Richardson, Jonathan G.'
'Mizuno, Asato'
'Shuku, Yoshiaki'
'Awaga, Kunio'
'Robertson, Neil'
'Morrison, Carole A.'
'Warren, Mark R.'
'Allan, David R.'
'Moggach, Stephen A.'
_publ_section_title
;
 Evaluating the high-pressure structural response and crystal lattice
 interactions of the magnetically-bistable organic radical TTTA
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4444
_journal_page_last               4450
_journal_paper_doi               10.1039/D1CE00577D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C2 N3 S3'
_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_weight         162.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.62(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.084(16)
_cell_length_b                   3.3013(5)
_cell_length_c                   14.495(4)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     420.6(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_pressure         3940000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.305
_diffrn_measured_fraction_theta_max 0.254
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.050
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2270
_diffrn_reflns_theta_full        17.076
_diffrn_reflns_theta_max         22.768
_diffrn_reflns_theta_min         3.888
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8998
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         427
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0002816
_refine_ls_shift/su_mean         0.0000201
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2217
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.1312
_reflns_limit_h_max              4
_reflns_limit_h_min              -7
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                343
_reflns_number_total             454
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      1.73
_oxford_refine_ls_r_factor_ref   0.0572
_oxford_refine_ls_scale          0.789(8)
_oxford_reflns_number_all        454
_cod_data_source_file            d1ce00577d2.cif
_cod_data_source_block           394GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242874--7242883.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7242880
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4440(4) 0.2938(4) 0.33853(10) 0.0364 1.0000 Uani D U . . . .
N2 N 0.3158(7) 0.1808(10) 0.2394(3) 0.0346 1.0000 Uani D U . . . .
S3 S 0.1440(3) 0.0637(3) 0.24844(7) 0.0310 1.0000 Uani D U . . . .
C4 C 0.1758(7) 0.1202(10) 0.3709(3) 0.0280 1.0000 Uani D U . . . .
C5 C 0.3272(7) 0.2441(11) 0.4154(3) 0.0291 1.0000 Uani D U . . . .
N6 N 0.3531(7) 0.2986(10) 0.5089(2) 0.0308 1.0000 Uani D U . . . .
S7 S 0.1936(3) 0.1844(3) 0.53742(8) 0.0287 1.0000 Uani D U . . . .
N8 N 0.0871(7) 0.0745(10) 0.4293(2) 0.0297 1.0000 Uani D U . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.3(3) yes
S1 . N2 . S3 . 117.4(3) yes
N2 . S3 . C4 . 98.0(3) yes
S3 . C4 . C5 . 112.7(3) yes
S3 . C4 . N8 . 132.4(4) yes
C5 . C4 . N8 . 114.8(4) yes
C4 . C5 . S1 . 114.5(3) yes
C4 . C5 . N6 . 113.8(4) yes
S1 . C5 . N6 . 131.7(4) yes
C5 . N6 . S7 . 106.5(4) yes
N6 . S7 . N8 . 98.8(3) yes
S7 . N8 . C4 . 106.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.648(6) yes
S1 . C5 . 1.730(5) yes
N2 . S3 . 1.644(7) yes
S3 . C4 . 1.735(4) yes
C4 . C5 . 1.423(7) yes
C4 . N8 . 1.317(6) yes
C5 . N6 . 1.328(4) yes
N6 . S7 . 1.647(6) yes
S7 . N8 . 1.661(5) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 10 x .
-5 1 10 x .
3 3 6 x .
-6 3 10 x .
-6 2 14 x .
-7 2 18 x .
-6 4 9 x .
-6 2 12 x .
2 1 11 x .
1 0 10 x .
0 0 4 x .
-2 1 1 x .
-1 0 4 x .
-3 0 10 x .
-2 2 7 x .
-4 1 7 x .
2 2 11 x .
2 1 10 x .
2 2 9 x .
0 3 6 x .
-5 2 17 x .
-1 2 8 x .
-6 2 18 x .
-4 3 18 x .
-3 1 15 x .
-5 2 8 x .
0 0 6 x .
