Nitramino-furazan-functionalized fused high-nitrogen backbones as energetic materials with high detonation performance and good molecular stabilities
Zhu, Wangying; Ye, Zhiwen; Dong, Zhen; New Journal of Chemistry 43 (2019) 16300–; doi:10.1039/C9NJ03636A

data_7058841
_publ_section_title
;
 Nitramino-furazan-functionalized fused high-nitrogen backbones as
 energetic materials with high detonation performance and good molecular
 stabilities
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16300
_journal_paper_doi               10.1039/C9NJ03636A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C5 H11 Cl0 N13 Na2 O10'
_chemical_formula_weight         459.25
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-29 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3798(4)
_cell_length_b                   9.9018(7)
_cell_length_c                   26.2299(19)
_cell_measurement_reflns_used    4221
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.01
_cell_measurement_theta_min      4.15
_cell_volume                     1657.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.3072
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_abs_structure_details
;
 Flack x determined using 828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3022
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_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2450
_reflns_number_total             3022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03636a2.cif
_cod_data_source_block           20190425ZH_NLG_ZHU_0m_a
_cod_depositor_comments
'Adding full bibliography for 7058840--7058841.cif.'
_cod_database_code               7058841
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              50051