Novel strategies for synthesizing energetic materials based on BTO with improved performances.
Zhang, Jinhao; Jin, Bo; Peng, Rufang; Niu, Chunhuan; Xiao, Lipengcheng; Guo, Zhicheng; Zhang, Qingchun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11848–11854; doi:10.1039/c9dt02334h

data_7700456
_publ_section_title
;
 Novel strategies for synthesizing energetic materials based on BTO with
 improved performances.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11848
_journal_page_last               11854
_journal_paper_doi               10.1039/c9dt02334h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C2 H N8 O2, C2 H5 N4'
_chemical_formula_sum            'C4 H6 N12 O2'
_chemical_formula_weight         254.21
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.308(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.79910(10)
_cell_length_b                   12.3968(4)
_cell_length_c                   19.5608(6)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4550
_cell_measurement_theta_min      4.4940
_cell_volume                     921.24(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -61.00 -26.00   1.00    1.00    --  -41.14  38.00-180.00   35
  2  \w   -109.00 -18.00   1.00    1.00    --  -41.14 -57.00  30.00   91
  3  \w    128.00 155.00   1.00    1.00    --  106.40 125.00-120.00   27
  4  \w     24.00 103.00   1.00    1.00    --  106.40 -95.00-150.00   79
  5  \w     49.00 159.00   1.00    1.00    --  106.40 -15.00-180.00  110
  6  \w      1.00  69.00   1.00    1.00    --   41.33 -99.00-120.00   68
  7  \w     97.00 130.00   1.00    1.00    --  106.40 125.00-120.00   33
  8  \w     87.00 127.00   1.00    1.00    --  106.40 -61.00 150.00   40
  9  \w     34.00  68.00   1.00    1.00    --  106.40-125.00  90.00   34
 10  \w     79.00 105.00   1.00    1.00    --  106.40-125.00  90.00   26
 11  \w     36.00  62.00   1.00    1.00    --  106.40 -61.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153491000
_diffrn_orient_matrix_UB_12      -0.1239410000
_diffrn_orient_matrix_UB_13      0.0048579000
_diffrn_orient_matrix_UB_21      0.0069451000
_diffrn_orient_matrix_UB_22      -0.0075909000
_diffrn_orient_matrix_UB_23      -0.0785900000
_diffrn_orient_matrix_UB_31      0.4051934000
_diffrn_orient_matrix_UB_32      0.0048030000
_diffrn_orient_matrix_UB_33      0.0015872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2899
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.976
_diffrn_reflns_theta_max         65.976
_diffrn_reflns_theta_min         4.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0800P)^2^+0.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1443
_reflns_number_total             1608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02334h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700455--7700459.cif.'
_cod_database_code               7700456
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.787
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H9), N11(H11), C3(H3)
2.c X=CH2 refined with riding coordinates:
 N12(H12A,H12B)
;
_shelx_res_checksum              32788
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.262
_oxdiff_exptl_absorpt_empirical_full_min 0.604