Noncovalent synergistic-directed crystallization (NSDC): a halogen engineering strategy for multifunctional energetic crystals
Li, Cong; Lu, Zu-jia; Zhang, Chao; Xu, Mei-qi; Zhao, Bin-shan; Yu, Qi-yao; Zhang, Jian-guo; CrystEngComm 27 (2025) 5346–5355; doi:10.1039/D5CE00606F

data_7250684
_publ_section_title
;
 Noncovalent synergistic-directed crystallization (NSDC): a halogen
 engineering strategy for multifunctional energetic crystals
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5346
_journal_page_last               5355
_journal_paper_doi               10.1039/D5CE00606F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C3 H2 I N3 O2'
_chemical_formula_sum            'C3 H2 I N3 O2'
_chemical_formula_weight         238.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-11-14
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2025-06-11 deposited with the CCDC.	2025-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                67.857(6)
_cell_angle_beta                 87.035(6)
_cell_angle_gamma                77.872(6)
_cell_formula_units_Z            18
_cell_length_a                   8.9073(6)
_cell_length_b                   16.8666(11)
_cell_length_c                   20.2753(13)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    117.95(10)
_cell_measurement_theta_max      25.1800
_cell_measurement_theta_min      3.3040
_cell_volume                     2757.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.8153
_diffrn_measurement_details
;
  1 omega   -1.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000    0.0000 83

  2 omega   26.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000   60.0000 39

  3 omega  -26.00   25.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000   90.0000 51

  4 omega  -25.00   16.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  150.0000 41

  5 omega  -25.00    0.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  -30.0000 25

  6 omega    5.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000 -120.0000 40

  7 omega   35.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000 -120.0000 40

  8 omega  -44.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -37.0000 -150.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0439668000
_diffrn_orient_matrix_UB_12      -0.0310253000
_diffrn_orient_matrix_UB_13      -0.0129633000
_diffrn_orient_matrix_UB_21      0.0044648000
_diffrn_orient_matrix_UB_22      -0.0328282000
_diffrn_orient_matrix_UB_23      0.0347461000
_diffrn_orient_matrix_UB_31      -0.0684917000
_diffrn_orient_matrix_UB_32      -0.0106624000
_diffrn_orient_matrix_UB_33      -0.0074489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.1446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22312
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.106
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10575
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                6440
_reflns_number_total             10575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00606f2.cif
_cod_data_source_block           exp_9512
_cod_depositor_comments
'Adding full bibliography for 7250684--7250685.cif.'
_cod_database_code               7250684
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07