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_7700458
_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 H2 N8 O2, C3 H4 N3'
_chemical_formula_sum            'C5 H6 N11 O2'
_chemical_formula_weight         252.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-11 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.745(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4215(5)
_cell_length_b                   9.2025(6)
_cell_length_c                   13.7986(9)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.549
_cell_measurement_theta_min      2.987
_cell_volume                     931.44(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8078
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         3.552
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0351 after correction.
The Ratio of minimum to maximum transmission is 0.9603.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1263P)^2^+1.9922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1010
_reflns_number_total             1066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02334h2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7700455--7700459.cif.'
_cod_database_code               7700458
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.960
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1_$1-H1
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: H5A(0.5) H5B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
4.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              71540
_olex2_submission_special_instructions 'No special instructions were received'