Cyanotetrazolylborohydride (CTB) anion-based ionic liquids with low viscosity and high energy capacity as ultrafast-igniting hypergolic fuels
Chen, Fuxue; Li, Xingye; Nie, Fude; Huo, Hongyu; Li, Haibo; Yin, Hongquan; Chem. Commun.  (2017) –; doi:10.1039/C7CC03766J

data_7120354
_publ_section_title
;
 Cyanotetrazolylborohydride (CTB) anion-based ionic liquids with low
 viscosity and high energy capacity as ultrafast-igniting hypergolic fuels
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03766J
_journal_year                    2017
_chemical_formula_moiety         C2H3BH5Na
_chemical_formula_sum            'C8 H15 B N5 Na O2'
_chemical_formula_weight         247.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-09 deposited with the CCDC.
2017-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9975(8)
_cell_length_b                   15.9489(15)
_cell_length_c                   9.1643(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1270.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16816
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.206
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_refine_diff_density_max         3.384
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         13813
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          1.478
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+1.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                11907
_reflns_number_total             13813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03766j2.cif
_cod_data_source_block           mo_20170328_cfx_lxy_ctb_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H B N Na O'
_cod_original_formula_weight         130.88
_cod_original_formula_moiety         C2H3BH5Na
_cod_original_formula_units_Z            14
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120354