Energetic derivatives substituted with trinitrophenyl: improving the sensitivity of explosives.
Yu, Qiong; Chen, Yu-Cong; Guo, Zihao; Li, Tao; Liu, Zunqi; Yi, Wenbin; Staples, Richard J.; Shreeve, Jean'ne M.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18467–18472; doi:10.1039/d4dt02070g

data_7716951
_publ_section_title
;
 Energetic derivatives substituted with trinitrophenyl: improving the
 sensitivity of explosives.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18467
_journal_page_last               18472
_journal_paper_doi               10.1039/d4dt02070g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C16 H4 N12 O14, 2.5(C4 H8 O2)'
_chemical_formula_sum            'C26 H24 N12 O19'
_chemical_formula_weight         808.57
_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     iterative
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-31 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                87.690(9)
_cell_angle_beta                 75.875(9)
_cell_angle_gamma                67.078(6)
_cell_formula_units_Z            1
_cell_length_a                   8.217(2)
_cell_length_b                   9.115(2)
_cell_length_c                   12.762(4)
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.17
_cell_volume                     852.1(4)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.943
_diffrn_reflns_theta_min         2.431
_diffrn_source_current           1
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.5273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2557
_reflns_number_total             3699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02070g2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7716950--7716951.cif.'
_cod_database_code               7716951
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O2(0.5) C5(0.5) H5A(0.5) H5B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 O5(0.5) O9(0.5) C3(0.5) H3A(0.5) H3B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C5(H5A,H5B), C11(H11A,H11B), C3(H3A,H3B), C7(H7A,
 H7B), C13(H13A,H13B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16)
;
_shelx_res_checksum              25885
_shelx_hkl_checksum              82609
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'