Synthesis and hypergolic properties of flammable ionic liquids based on the cyano (1H-1,2,3-triazole-1-yl) dihydroborate anion.
Wang, Zhi; Jin, Yunhe; Zhang, Wenquan; Wang, Binshen; Liu, Tianlin; Zhang, Jiaheng; Zhang, Qinghua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6198–6204; doi:10.1039/c9dt00958b

data_7049551
_publ_section_title
;
 Synthesis and hypergolic properties of flammable ionic liquids based on
 the cyano (1H-1,2,3-triazole-1-yl) dihydroborate anion.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6198
_journal_page_last               6204
_journal_paper_doi               10.1039/c9dt00958b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H20 P, C3 H4 B N4'
_chemical_formula_sum            'C27 H24 B N4 P'
_chemical_formula_weight         446.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.499(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.170(2)
_cell_length_b                   14.187(4)
_cell_length_c                   20.986(6)
_cell_measurement_reflns_used    1164
_cell_measurement_temperature    173
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      2.50
_cell_volume                     2430.1(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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  0.0911
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.733
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.8830.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3129
_reflns_number_total             4922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00958b2.cif
_cod_data_source_block           mo_20180331-wz-bhcn_0m
_cod_depositor_comments          'Adding full bibliography for 7049551.cif.'
_cod_database_code               7049551
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C2(H2), C14(H14), C15(H15), C8(H8), C12(H12), C24(H24),
 C9(H9), C16(H16), C6(H6), C17(H17), C21(H21), C4(H4), C11(H11), C3(H3),
 C22(H22), C5(H5), C10(H10), C23(H23), C26(H26), C27(H27)
;
_shelx_res_checksum              13442
_shelx_hkl_checksum              343
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'