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_7237672
_publ_section_title
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 Hunting for advanced high-energy-density materials with well-balanced
 energy and safety through an energetic host--guest inclusion strategy
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_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 H6 N6 O4, H O'
_chemical_formula_sum            'C4 H7 N6 O5'
_chemical_formula_weight         219.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2018-03-22 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.866(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.128(7)
_cell_length_b                   14.696(8)
_cell_length_c                   7.415(4)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.75
_cell_volume                     1521.1(14)
_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-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4861
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'? was used for absorption correction. wR2(int) was 0.0642 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8818. 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    1.914
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0535
_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^)+(0.1090P)^2^+0.9139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1279
_reflns_number_total             1714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta04677a2.cif
_cod_data_source_block           mo_20180028-wy-01-08_0m
_cod_database_code               7237672
_olex2_refinement_description
;
1. Others
 Fixed Sof: O5(0.55) O5A(0.45)
 Fixed Uiso: H1A(0.017) H1B(0.017) H2A(0.016) H2B(0.016)
 Fixed X: H1A(0.4083) H1B(0.4133) H2A(0.1895) H2B(0.1022)
 Fixed Y: H1A(0.7187) H1B(0.6152) H2A(0.4495) H2B(0.4884)
 Fixed Z: H1A(0.6207) H1B(0.6304) H2A(0.839) H2B(0.9098)
;
_shelx_res_checksum              10669
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'