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_7061003
_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 K2 N8 O10'
_chemical_formula_sum            'C4 K2 N8 O10'
_chemical_formula_weight         398.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-28
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
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_cell_length_b                   12.9624(4)
_cell_length_c                   17.9460(6)
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_cell_measurement_temperature    170
_cell_measurement_theta_max      26.324
_cell_measurement_theta_min      2.269
_cell_volume                     2510.05(13)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19689
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.270
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
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_exptl_absorpt_correction_T_min  0.6343
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1086 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.8510. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.306
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
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_refine_ls_R_factor_gt           0.0285
_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^)+(0.0264P)^2^+1.4495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2119
_reflns_number_total             2551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04452d2.cif
_cod_data_source_block           mo_2021536_0m
_cod_depositor_comments
'Adding full bibliography for 7061003--7061004.cif.'
_cod_database_code               7061003
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'