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_7239682
_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(H2 O)'
_chemical_formula_sum            'C4 H8 N10 O6'
_chemical_formula_weight         292.20
_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   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-18 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.398(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2460(2)
_cell_length_b                   17.8848(7)
_cell_length_c                   6.3117(2)
_cell_measurement_reflns_used    2740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.915
_cell_measurement_theta_min      7.345
_cell_volume                     547.51(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4050
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         3.673
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0437P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                978
_reflns_number_total             1058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01329f2.cif
_cod_data_source_block           mo_d8v18635_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               7239682
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              57376