Crystal structure evolution of the high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents
Ren, Jianrong; Chen, Dong; Liu, Guangrui; Wang, Kangcai; Fan, Guijuan; Yu, Yanwu; Zhang, Chaoyang; Li, Hongzhen; CrystEngComm 22 (2020) 593–601; doi:10.1039/C9CE01329F

data_7239683
_publ_section_title
;
 Crystal structure evolution of the high energetic compound carbonic
 dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by
 solvents
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              593
_journal_page_last               601
_journal_paper_doi               10.1039/C9CE01329F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C4 H4 N10 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C8 H16 N10 O6 S2'
_chemical_formula_weight         412.43
_chemical_name_common            H2BNT.2DMSO
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-05-23 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9910(7)
_cell_length_b                   4.6699(2)
_cell_length_c                   14.4974(7)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.926
_cell_measurement_theta_min      4.413
_cell_volume                     875.93(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14378
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_min         2.822
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             428
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0669P)^2^+0.5123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1515
_reflns_number_total             1709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01329f2.cif
_cod_data_source_block           mo_d8v18367_0m
_cod_depositor_comments
;Adding full bibliography for 7239680--7239683.cif.

 Adding full bibliography for 7239680--7239683.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239683
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
_shelx_res_checksum              3072