Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure.
Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi; The journal of physical chemistry. A 113 (2009) 2551–2560; doi:10.1021/jp809240x

data_1516365
_publ_section_title
;
 Molecular dynamics studies of the structural change in
 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under
 high pressure.
;
_journal_issue                   11
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2551
_journal_page_last               2560
_journal_paper_doi               10.1021/jp809240x
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'C6 H5 N5 O6 '
_chemical_formula_sum            'C6 H5 N5 O6'
_chemical_formula_weight         243.14
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.309(3)
_cell_length_b                   5.169(4)
_cell_length_c                   11.583(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     435.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1506
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  90 Friedel Pairs'
_refine_ls_abs_structure_Flack   -4.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1278
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                1187
_reflns_number_total             1368
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp809240x_si_002.cif
_cod_data_source_block           uyk1206/kohno/ueda_lab/YNU
_cod_original_sg_symbol_H-M      'P c          '
_cod_original_formula_sum        'C6 H5 N5 O6 '
_cod_database_code               1516365