Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host‒guest inclusion strategy
Wang, Yi; Song, Siwei; Huang, Chuan; Qi, Xiujuan; Wang, Kangcai; Liu, Yuji; Zhang, Qinghua; Journal of Materials Chemistry A 7 (2019) 19248–; doi:10.1039/C9TA04677A

data_7237674
_publ_section_title
;
 Hunting for advanced high-energy-density materials with well-balanced
 energy and safety through an energetic host--guest inclusion strategy
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19248
_journal_paper_doi               10.1039/C9TA04677A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C4 H7 N6 O4, N O3'
_chemical_formula_sum            'C4 H7 N7 O7'
_chemical_formula_weight         265.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-12-29 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.239(3)
_cell_length_b                   11.869(3)
_cell_length_c                   13.511(3)
_cell_measurement_reflns_used    1238
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.92
_cell_volume                     1802.3(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12301
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         3.015
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8286.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1206
_reflns_number_total             1577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta04677a2.cif
_cod_data_source_block           mo_20180195-wy-102-n_0m
_cod_original_cell_volume        1802.2(7)
_cod_database_code               7237674
_olex2_refinement_description
;
1. Restrained distances
 C4-N4
 1.305 with sigma of 0.02
 N6-H6A
 0.78 with sigma of 0.02
 H4B-N4 = H4A-N4
 0.78 with sigma of 0.02
 C4-H4B = C4-H4A
 1.9 with sigma of 0.02
 H4B-H4A
 1.52 with sigma of 0.02
 O4-H4
 0.78 with sigma of 0.02
2. Rigid bond restraints
 C4, N4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C4 \\sim N4: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
;
_shelx_res_checksum              35279
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'