Enforced Layer-by-layer Stacking of Energetic Salts towards High-performance Insensitive Energetic Materials.
Zhang, Jiaheng; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.; Journal of the American Chemical Society  (2015) 150814061208001–; doi:10.1021/jacs.5b07852

data_4124270
_publ_section_title
;
 Enforced Layer-by-layer Stacking of Energetic Salts towards
 High-performance Insensitive Energetic Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150814061208001
_journal_paper_doi               10.1021/jacs.5b07852
_journal_year                    2015
_chemical_formula_moiety         'C3 H3 N7 O2, H2 O'
_chemical_formula_sum            'C3 H5 N7 O3'
_chemical_formula_weight         187.14
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5123(7)
_cell_length_b                   13.439(2)
_cell_length_c                   11.8813(19)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.03
_cell_volume                     717.73(19)
_computing_cell_refinement       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
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_computing_data_reduction
;
Bruker SAINT v7.68A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)
;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
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'SHELXL-2014/7 (Sheldrick, 2014) within WINGX (Farrugia, 2012)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         3.443
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0380P)^2^+0.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1353
_reflns_number_total             1470
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shrv287
_cod_original_cell_volume        717.7(2)
_cod_database_code               4124270
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.990