Regulation of stability and density of energetic materials <i>via</i> isomerism.
Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui; Physical chemistry chemical physics : PCCP 25 (2023) 20168–20172; doi:10.1039/d3cp02039h

data_7246997
_publ_section_title
;
 Regulation of stability and density of energetic materials <i>via</i>
 isomerism.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20168
_journal_page_last               20172
_journal_paper_doi               10.1039/d3cp02039h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C3 H2 N6 O6'
_chemical_formula_weight         218.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-06 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.970(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5399(11)
_cell_length_b                   8.8744(11)
_cell_length_c                   10.5124(14)
_cell_measurement_reflns_used    8949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      3.32
_cell_volume                     793.20(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1732
_diffrn_reflns_point_group_measured_fraction_full 0.617
_diffrn_reflns_point_group_measured_fraction_max 0.594
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.939
_diffrn_reflns_theta_min         3.318
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0382P)^2^+0.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.240
_reflns_Friedel_fraction_full    0.237
_reflns_Friedel_fraction_max     0.231
_reflns_number_gt                987
_reflns_number_total             1140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp02039h2.cif
_cod_data_source_block           3_a
_cod_depositor_comments
'Adding full bibliography for 7246997--7247000.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7246997
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              70418