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_7063483
_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 H5 N5 O4'
_chemical_formula_sum            'C2 H5 N5 O4'
_chemical_formula_weight         163.11
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2901(2)
_cell_length_b                   7.7000(2)
_cell_length_c                   12.2839(2)
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_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      6.7720
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_computing_structure_solution    'SHELXS-2016/5 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_min         6.786
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63283
_exptl_absorpt_correction_type   multi-scan
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       needld-like
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.009(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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         652
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0727P)^2^+0.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                603
_reflns_number_total             652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03134b2.cif
_cod_data_source_block           hfox7
_cod_depositor_comments
'Adding full bibliography for 7063480--7063485.cif.'
_cod_database_code               7063483
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.751
_olex2_refinement_description
;
1. Restrained distances
 H1-N2
 0.9 with sigma of 0.001
 H1-O1_$1
 2.541 with sigma of 0.001
 H1-O2_$1
 2.345 with sigma of 0.001
2.a X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              99903
_shelx_hkl_checksum              65737
_olex2_submission_special_instructions 'No special instructions were received'