Facile and low-cost construction of laser-ignitable energetic materials.
Xu, Zeyu; Jiang, Xiu'e; Wang, Ruihui; Fan, Mingren; Wang, Yi; Zhang, Qinghua; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1436–1444; doi:10.1039/d5dt02640g

data_7720541
_publ_section_title
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 Facile and low-cost construction of laser-ignitable energetic materials.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1436
_journal_page_last               1444
_journal_paper_doi               10.1039/d5dt02640g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(Cl O4), H2 O, C5 H14 N2'
_chemical_formula_sum            'C5 H16 Cl2 N2 O9'
_chemical_formula_weight         319.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7982(5)
_cell_length_b                   10.6867(8)
_cell_length_c                   14.9073(10)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_cell_volume                     1228.89(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11007
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.354
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7733.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2263
_reflns_number_total             2802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02640g4.cif
_cod_data_source_block           xzy
_cod_database_code               7720541
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl01-O00E \\sim Cl01-O00F
 with sigma of 0.02
 Cl01-O00H \\sim Cl01-O1
 with sigma of 0.02
 Cl01-O00I \\sim Cl01-O00J
 with sigma of 0.02
 Cl02-O004 \\sim Cl02-O2
 with sigma of 0.02
 Cl02-O007 \\sim Cl02-O0
 with sigma of 0.02
 Cl02-O00C \\sim Cl02-O00D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O00D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O00F)=Sof(O00J)=Sof(O1)=1-FVAR(1)
 Sof(O00E)=Sof(O00H)=Sof(O00I)=FVAR(1)
 Sof(O0)=Sof(O00D)=Sof(O2)=1-FVAR(2)
 Sof(O004)=Sof(O007)=Sof(O00C)=FVAR(2)
5.a Free rotating group:
 O003(H00N,H00O)
5.b Ternary CH refined with riding coordinates:
 N005(H005)
5.c Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), C009(H00C,H00D), C00B(H00E,H00F), C00D(H00G,H00H), C00F(H00I,
 H00J)
5.d Idealised Me refined as rotating group:
 C00G(H00K,H00L,H00M)
;
_shelx_res_checksum              48752
_olex2_submission_special_instructions 'No special instructions were received'