Evaluating the high-pressure structural response and crystal lattice interactions of the magnetically-bistable organic radical TTTA
Richardson, Jonathan G.; Mizuno, Asato; Shuku, Yoshiaki; Awaga, Kunio; Robertson, Neil; Morrison, Carole A.; Warren, Mark R.; Allan, David R.; Moggach, Stephen A.; CrystEngComm 23 (2021) 4444–4450; doi:10.1039/D1CE00577D

data_7242881
_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                 104.31(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.323(11)
_cell_length_b                   3.4191(4)
_cell_length_c                   14.678(3)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_volume                     453.4(6)
_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         1760000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.314
_diffrn_measured_fraction_theta_max 0.310
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1699
_diffrn_reflns_theta_full        17.980
_diffrn_reflns_theta_max         18.729
_diffrn_reflns_theta_min         3.839
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.377
_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         0.25
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         338
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0001715
_refine_ls_shift/su_mean         0.0000116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 1.51P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.0571
_reflns_limit_h_max              4
_reflns_limit_h_min              -6
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                272
_reflns_number_total             343
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0367
_oxford_refine_ls_scale          0.747(3)
_oxford_reflns_number_all        343
_cod_data_source_file            d1ce00577d2.cif
_cod_data_source_block           176GPa
_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_cell_volume        453.3(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7242881
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)