Dinitromethyltetrazole (DNMT)-based energetic coordination polymers (ECPs) as lead-free primary explosives and laser initiators
Guo, Jinkun; Huang, Shiliang; Wei, Liyuan; Lang, Qing; Hao, Wenjia; Xu, Yuangang; Liu, Yu; Lu, Ming; New Journal of Chemistry 48 (2024) 18014–18021; doi:10.1039/D4NJ03134B

data_7063481
_publ_section_title
;
 Dinitromethyltetrazole (DNMT)-based energetic coordination polymers
 (ECPs) as lead-free primary explosives and laser initiators
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18014
_journal_page_last               18021
_journal_paper_doi               10.1039/D4NJ03134B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C2 H K N6 O4'
_chemical_formula_sum            'C2 H K N6 O4'
_chemical_formula_weight         212.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2jfh8r
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;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.019(2)
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_cell_length_b                   9.1320(2)
_cell_length_c                   7.61570(10)
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_cell_measurement_temperature    298(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         77.631
_diffrn_reflns_theta_min         5.813
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       bulk-like
_exptl_crystal_F_000             212
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.663(17)
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1359
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03134b2.cif
_cod_data_source_block           dnmtK
_cod_depositor_comments
'Adding full bibliography for 7063480--7063485.cif.'
_cod_database_code               7063481
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.332
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_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.33669
 0.66331
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4)
;
_shelx_res_checksum              20168
_shelx_hkl_checksum              85263
_olex2_submission_special_instructions 'No special instructions were received'