Pushing the limits of the heat of detonation <i>via</i> the construction of polynitro bipyrazole.
Dong, Yaqun; Li, Miao; Liu, Jing; Liu, Yuji; Huang, Wei; Shreeve, Jean'ne M.; Tang, Yongxing; Materials horizons 10 (2023) 5729–5733; doi:10.1039/d3mh01381b

data_1570009
_publ_section_title
;
 Pushing the limits of the heat of detonation <i>via</i> the construction
 of polynitro bipyrazole.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              5729
_journal_page_last               5733
_journal_paper_doi               10.1039/d3mh01381b
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C8 H4 N6 O4'
_chemical_formula_sum            'C8 H4 N6 O4'
_chemical_formula_weight         248.17
_chemical_name_systematic        123
_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
_audit_creation_date             2023-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-19 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                79.354(3)
_cell_angle_beta                 78.910(3)
_cell_angle_gamma                72.855(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0954(2)
_cell_length_b                   8.4208(4)
_cell_length_c                   11.6907(5)
_cell_measurement_reflns_used    3017
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.89
_cell_volume                     465.97(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6641
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_min         3.889
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7551.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0853P)^2^+1.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1447
_reflns_number_total             1689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh01381b2.cif
_cod_data_source_block           cu_20230309_zm_nlg_dyq_4_0m
_cod_depositor_comments
'Adding full bibliography for 1570008--1570010.cif.'
_cod_database_code               1570009
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N6_$1-O1
 2.9 with sigma of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C8(H8)
;
_shelx_res_checksum              78671
_olex2_submission_special_instructions 'No special instructions were received'