3,4-Bis(3-tetrazolylfuroxan-4-yl)furoxan: A Linear C-C Bonded Pentaheterocyclic Energetic Material with High Heat of Formation and Superior Performance.
Zhai, Lianjie; Bi, Fuqiang; Zhang, Junlin; Zhang, Jiarong; Li, Xiangzhi; Wang, Bozhou; Chen, Sanping; ACS omega 5 (2020) 11115–11122; doi:10.1021/acsomega.0c01048

data_4517638
_publ_section_title
;
 3,4-Bis(3-tetrazolylfuroxan-4-yl)furoxan: A Linear C-C Bonded
 Pentaheterocyclic Energetic Material with High Heat of Formation and
 Superior Performance.
;
_journal_issue                   19
_journal_name_full               'ACS omega'
_journal_page_first              11115
_journal_page_last               11122
_journal_paper_doi               10.1021/acsomega.0c01048
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C8 H2 N14 O6, H2 O'
_chemical_formula_sum            'C8 H4 N14 O7'
_chemical_formula_weight         408.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.383(3)
_cell_length_b                   12.923(7)
_cell_length_c                   43.54(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      1.64
_cell_volume                     3029(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            17367
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.158
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(7)
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                5071
_reflns_number_total             7193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01048_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
         Adding full bibliography for 4517638.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H8 N28 O14'
_cod_original_formula_weight         816.50
_cod_original_formula_moiety         '2(C8 H2 N14 O6), 2(H2 O)'
_cod_original_formula_units_Z            4
_cod_database_code               4517638
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Restrained distances
 N15-H15
 0.85 with sigma of 0.02
;
_shelx_res_checksum              4913
_shelx_hkl_checksum              61248
_olex2_submission_special_instructions 'No special instructions were received'