Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure
McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.; Energy & Fuels 28 (2014) 3460–; doi:10.1021/ef500264z

data_1514325
_publ_section_title
;
 Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from
 Molecular Structure
;
_journal_issue                   5
_journal_name_full               'Energy &amp; Fuels'
_journal_page_first              3460
_journal_paper_doi               10.1021/ef500264z
_journal_volume                  28
_journal_year                    2014
_chemical_formula_sum            'C3 H7 N7'
_chemical_formula_weight         141.16
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.668(10)
_cell_length_b                   20.59(4)
_cell_length_c                   6.402(11)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      3.63
_cell_volume                     681(2)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_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  0.0847
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.749
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.190
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                837
_reflns_number_total             1419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef500264z_si_002.cif
_cod_data_source_block           C1NTriN3
_cod_depositor_comments
'Adding full bibliography for 1514323--1514327.cif.'
_cod_database_code               1514325
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-4
_shelx_res_checksum              82500
_shelx_hkl_checksum              70239