Combining the furoxanylhydrazone framework with various energetic functionalities to prepare new insensitive energetic materials with 3D-cube layer stacking
Tang, Jie; Yang, Hongwei; Xiong, Hualin; Hu, Wei; Lei, Caijin; Cheng, Guangbin; New Journal of Chemistry 44 (2020) 5895–5902; doi:10.1039/D0NJ00541J

data_7059386
_publ_section_title
;
 Combining the furoxanylhydrazone framework with various energetic
 functionalities to prepare new insensitive energetic materials with
 3D-cube layer stacking
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5895
_journal_page_last               5902
_journal_paper_doi               10.1039/D0NJ00541J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'Cl O4, C6 H9 N8 O2'
_chemical_formula_sum            'C6 H9 Cl N8 O6'
_chemical_formula_weight         324.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9751(9)
_cell_length_b                   5.4951(3)
_cell_length_c                   14.4991(9)
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.63
_cell_volume                     1235.46(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14034
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8659.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0171P)^2^+1.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2461
_reflns_number_total             2821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00541j2.cif
_cod_data_source_block           ff
_cod_depositor_comments
;Adding full bibliography for 7059382--7059386.cif.

 Adding full bibliography for 7059382--7059386.cif.
;
_cod_database_code               7059386
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-H6AA \\sim C6-H6BE \\sim C6-H6AC \\sim C6-H6BD \\sim C6-H6AB \\sim C6-H6BF
 with sigma of 0.02
3. Others
 Fixed Sof: H6BD(0.5) H6BE(0.5) H6BF(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1)
4.b Idealised Me refined as rotating group:
 C6(H6BD,H6BE,H6BF)
;
_olex2_submission_special_instructions 'No special instructions were received'