The design and synthesis of new advanced energetic materials based on pyrazole-triazole backbones.
Tang, Jie; Xiong, Hualin; Tang, Yongxing; Yang, Hongwei; Cheng, Guangbin; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00001j

data_7712309
_publ_section_title
;
 The design and synthesis of new advanced energetic materials based on
 pyrazole-triazole backbones.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00001j
_journal_year                    2023
_chemical_formula_moiety         'C5 H3 N9 O6, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C11 H15 N9 O9'
_chemical_formula_weight         417.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-24
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.184(3)
_cell_angle_beta                 98.141(3)
_cell_angle_gamma                99.022(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7665(19)
_cell_length_b                   10.158(2)
_cell_length_c                   10.814(2)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.26
_cell_volume                     844.7(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9753
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0263P)^2^+0.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2061
_reflns_number_total             2948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00001j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        844.6(3)
_cod_database_code               7712309
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.037) H6B(0.037) H7A(0.036) H7B(0.036) H8A(0.032) H8B(0.032)
 H9A(0.031) H9B(0.031) H10A(0.034) H10B(0.034) H11A(0.034) H11B(0.034)
 H2(0.025) H4(0.027) H6(0.025)
 Fixed X: H6A(-0.1334) H6B(0.0214) H7A(0.1001) H7B(-0.0759) H8A(1.0097)
 H8B(0.8455) H9A(0.886) H9B(1.0538) H10A(1.0539) H10B(0.8864) H11A(0.8461)
 H11B(1.011)
 Fixed Y: H6A(0.4357) H6B(0.3925) H7A(0.3419) H7B(0.2444) H8A(0.8294)
 H8B(0.7369) H9A(0.9868) H9B(0.9837) H10A(0.8282) H10B(0.7365) H11A(0.5875)
 H11B(0.5799)
 Fixed Z: H6A(0.0949) H6B(0.1507) H7A(-0.0584) H7B(-0.0905) H8A(0.7907)
 H8B(0.679) H9A(0.7238) H9B(0.6813) H10A(0.436) H10B(0.329) H11A(0.444)
 H11B(0.3967)
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.968
_shelx_hkl_checksum              45353
_shelx_res_checksum              397
_shelx_shelxl_version_number     2014/7