A desirable coplanar energetic pentazolate salt driven by hydrogen bonds
Tang, Mingjie; Yin, Zhaoyang; Zeng, Zhiwei; Dong, Yaqun; Huang, Wei; Liu, Yuji; Tang, Yongxing; CrystEngComm 26 (2024) 748–752; doi:10.1039/D3CE01234D

data_7248033
_publ_section_title
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 A desirable coplanar energetic pentazolate salt driven by hydrogen bonds
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_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              748
_journal_page_last               752
_journal_paper_doi               10.1039/D3CE01234D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C4 H8 N12 O2'
_chemical_formula_weight         256.22
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_block_doi                 10.5517/ccdc.csd.cc2hjj1m
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_audit_update_record
;
2023-11-23 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.689(9)
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_cell_length_c                   11.576(2)
_cell_measurement_temperature    190(2)
_cell_volume                     526.2(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.993
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0294
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
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_diffrn_reflns_theta_max         72.630
_diffrn_reflns_theta_min         6.764
_exptl_absorpt_coefficient_mu    1.159
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2062
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_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0359
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.1617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
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_reflns_number_total             2062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01234d2.cif
_cod_data_source_block           cu_20210701_NLG_1_0m_4
_cod_depositor_comments
'Adding full bibliography for 7248033--7248034.cif.'
_cod_database_code               7248033
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              59978