Oxygen-rich anion based energetic salts with high detonation performances
Li, Ying; Huang, Haifeng; Lin, Xiangyang; Pan, Renming; Yang, Jun; RSC Adv.  (2016) –; doi:10.1039/C6RA10756G

data_7225301
_publ_section_title
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 Oxygen-rich anion based energetic salts with high detonation performances
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10756G
_journal_year                    2016
_chemical_formula_moiety         'C3 H2 N5 O10, H4 N, H2 O'
_chemical_formula_sum            'C3 H8 N6 O11'
_chemical_formula_weight         304.15
_chemical_name_systematic        'Ammonium 2,2,2-trinitroethyl nitrocarbamate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.507(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7423(16)
_cell_length_b                   6.4498(7)
_cell_length_c                   12.4148(13)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.444
_cell_measurement_theta_min      2.83
_cell_volume                     1152.4(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         2.831
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0565 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.9205.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0427P)^2^+0.3751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2913
_reflns_number_total             3508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10756g1.cif
_cod_data_source_block           dm15270
_cod_depositor_comments
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2018-03-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_moiety     '2(C3 H2 N5 O10), 2(H4 N), 2(H2 O)'
_cod_original_formula_sum        'C6 H16 N12 O22'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     608.31
_cod_database_code               7225301
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 N1-H1A
 0.82 with sigma of 0.01
 N1-H1B
 0.82 with sigma of 0.01
 H1A-H1B
 1.296731 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_shelx_res_checksum              49136
_olex2_submission_special_instructions 'No special instructions were received'