Combining the Advantages of 1,3,4-Oxadiazole and Tetrazole Enables High-Energy Insensitive Materials
Zhang, Chao; Xu, Meiqi; Dong, Wen-Shuai; Lu, Zu-Jia; Zhang, Han; Wu, Xiaowei; Li, Zhimin; Zhang, Jianguo; Dalton Transactions  (2023) –; doi:10.1039/D3DT02079G

data_7713695
_publ_section_title
;
 Combining the Advantages of 1,3,4-Oxadiazole and Tetrazole Enables
 High-Energy Insensitive Materials
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02079G
_journal_year                    2023
_chemical_formula_moiety         '2(C3 N7 O), 2(Ca0.5 H6 O3), 2(H2 O)'
_chemical_formula_sum            'C6 H16 Ca N14 O10'
_chemical_formula_weight         484.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-17
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2023-06-08 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.789(8)
_cell_angle_beta                 98.212(8)
_cell_angle_gamma                104.552(8)
_cell_formula_units_Z            1
_cell_length_a                   5.5630(5)
_cell_length_b                   9.2316(8)
_cell_length_c                   10.4531(11)
_cell_measurement_reflns_used    794
_cell_measurement_temperature    115.70(10)
_cell_measurement_theta_max      24.1780
_cell_measurement_theta_min      3.8680
_cell_volume                     495.39(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.70(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8175
_diffrn_measurement_details
;
  1 omega  -51.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000 -120.0000 94

  2 omega  -13.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -99.0000  -30.0000 28

  3 omega  -15.00   28.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000   30.0000 43

  4 omega  -10.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   77.0000    0.0000 94

  5 omega    1.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000  150.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1137135000
_diffrn_orient_matrix_UB_12      0.0400471000
_diffrn_orient_matrix_UB_13      0.0486941000
_diffrn_orient_matrix_UB_21      -0.0536172000
_diffrn_orient_matrix_UB_22      -0.0334350000
_diffrn_orient_matrix_UB_23      0.0481612000
_diffrn_orient_matrix_UB_31      0.0484756000
_diffrn_orient_matrix_UB_32      -0.0637909000
_diffrn_orient_matrix_UB_33      -0.0193623000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3305
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                1387
_reflns_number_total             1903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt02079g2.cif
_cod_data_source_block           exp_8399
_cod_original_cell_volume        495.39(8)
_cod_database_code               7713695
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07