Energetic-Energetic Cocrystals of Diacetone Diperoxide (DADP): Dramatic and Divergent Sensitivity Modifications via Cocrystallization.
Landenberger, Kira B.; Bolton, Onas; Matzger, Adam J.; Journal of the American Chemical Society 137 (2015) 5074–5079; doi:10.1021/jacs.5b00661

data_4129329
_publ_section_title
;
 Energetic-Energetic Cocrystals of Diacetone Diperoxide (DADP): Dramatic
 and Divergent Sensitivity Modifications via Cocrystallization.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5074
_journal_page_last               5079
_journal_paper_doi               10.1021/jacs.5b00661
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C6 I3 N3 O6, C6 H12 O4'
_chemical_formula_sum            'C12 H12 I3 N3 O10'
_chemical_formula_weight         738.95
_chemical_name_common            'DADP - TITNB'
_chemical_name_systematic
; 
 diacetone diperoxide - 1,3,5-triiodo-2,4,6-trinitrobenzene
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.684(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.909(2)
_cell_length_b                   10.0061(7)
_cell_length_c                   8.2501(8)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      6.80
_cell_volume                     2119.6(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10348
_diffrn_reflns_theta_full        66.46
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         6.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.241
_exptl_absorpt_correction_T_max  0.4610
_exptl_absorpt_correction_T_min  0.0598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.530
_refine_diff_density_min         -2.775
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+24.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                1461
_reflns_number_total             1851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00661_si_001.cif
_cod_data_source_block           DADP_TITNB
_cod_database_code               4129329