Combining potassium with positive oxygen-balanced polynitropyrazole: a promising way to develop green primary explosives
Guo, Benyue; Zhang, Xiya; Lin, Xiangyang; Huang, Haifeng; Yang, Jun; New Journal of Chemistry 45 (2021) 20426–20431; doi:10.1039/D1NJ04452D

data_7061004
_publ_section_title
;
 Combining potassium with positive oxygen-balanced polynitropyrazole: a
 promising way to develop green primary explosives
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20426
_journal_page_last               20431
_journal_paper_doi               10.1039/D1NJ04452D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C4 H5 K N8 O12'
_chemical_formula_sum            'C4 H5 K N8 O12'
_chemical_formula_weight         396.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.155(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.266(6)
_cell_length_b                   6.3213(19)
_cell_length_c                   19.213(7)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    140
_cell_measurement_theta_max      25.688
_cell_measurement_theta_min      3.366
_cell_volume                     1332.4(10)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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      140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_number            2711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.926
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.7562
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 17241 reflections, Rint = 0.1042
 (7045 with I > 3sig(I), Rint = 0.0686)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0293P)^2^+3.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1821
_reflns_number_total             2711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04452d2.cif
_cod_data_source_block           mo_20211084_0m_4
_cod_depositor_comments
'Adding full bibliography for 7061003--7061004.cif.'
_cod_original_cell_volume        1332.4(9)
_cod_database_code               7061004
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'