Detonation performance enhancement through a positional isomerism modification strategy
Hu, Yong; Lu, Zu-Jia; Dong, Wen-Shuai; Zhang, Jian-Guo; Sinditskii, Valery P.; New Journal of Chemistry 46 (2022) 13874–13879; doi:10.1039/D2NJ02515A

data_7061613
_publ_section_title
;
 Detonation performance enhancement through a positional isomerism
 modification strategy
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13874
_journal_page_last               13879
_journal_paper_doi               10.1039/D2NJ02515A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Mg0.5 H6 O3, C6 H3 N10 O3, 4(H2 O)'
_chemical_formula_sum            'C6 H17 Mg0.5 N10 O10'
_chemical_formula_weight         401.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-06
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.46(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.323(2)
_cell_length_b                   26.924(6)
_cell_length_c                   6.725(4)
_cell_measurement_reflns_used    683
_cell_measurement_temperature    113.90(14)
_cell_measurement_theta_max      22.1520
_cell_measurement_theta_min      3.5070
_cell_volume                     1601.2(11)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.90(14)
_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 0.8188
_diffrn_measurement_details
;
  1 omega   57.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 29

  2 omega  -39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289    0.0000   60.0000 104

  3 omega  -12.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   19.0000  -60.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0609444000
_diffrn_orient_matrix_UB_12      -0.0159477000
_diffrn_orient_matrix_UB_13      0.0496529000
_diffrn_orient_matrix_UB_21      -0.0360586000
_diffrn_orient_matrix_UB_22      -0.0068132000
_diffrn_orient_matrix_UB_23      0.0736656000
_diffrn_orient_matrix_UB_31      -0.0368945000
_diffrn_orient_matrix_UB_32      -0.0196856000
_diffrn_orient_matrix_UB_33      -0.0658035000
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6285
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32976
_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_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.103
_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     283
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+2.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                1704
_reflns_number_total             2796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj02515a2.cif
_cod_data_source_block           exp_7777
_cod_depositor_comments
'Adding full bibliography for 7061613--7061616.cif.'
_cod_original_formula_sum        'C6 H17 Mg0.50 N10 O10'
_cod_database_code               7061613
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07