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_7242874
_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             2021-03-23
_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                 104.552(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.43880(2)
_cell_length_b                   3.710000(14)
_cell_length_c                   15.05490(3)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    295
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     510.279(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4849
_diffrn_reflns_theta_full        26.518
_diffrn_reflns_theta_max         26.518
_diffrn_reflns_theta_min         2.796
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue/black
_exptl_crystal_density_diffrn    2.112
_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         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9909
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0008446
_refine_ls_shift/su_mean         0.0000560
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0666
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0666
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1031
_reflns_number_total             1061
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.48
_oxford_diffrn_Wilson_scale      0.80
_oxford_refine_ls_r_factor_ref   0.0266
_oxford_refine_ls_scale          1.181(6)
_oxford_reflns_number_all        1061
_cod_data_source_file            d1ce00577d2.cif
_cod_data_source_block           ambient
_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        510.279(6)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7242874
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)