Effects of closo-icosahedral periodoborane salts on hypergolic reactions of 70% H2O2 with energetic ionic liquids
Chinnam, Ajay Kumar; Petrutik, Natan; Wang, Kangcai; Shlomovich, Avital; Shamis, Olga; Tov, Daniel Shem; Sućeska, Muhamed; Yan, Qi-Long; Dobrovetsky, Roman; Gozin, Michael; Journal of Materials Chemistry A 6 (2018) 19989–; doi:10.1039/C8TA03780A

data_7237147
_publ_section_title
;
 Effects of closo-icosahedral periodoborane salts on hypergolic reactions
 of 70% H2O2 with energetic ionic liquids
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19989
_journal_paper_doi               10.1039/C8TA03780A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'B12 I12, 2(C15 H22 Fe N)'
_chemical_formula_sum            'C30 H44 B12 Fe2 I12 N2'
_chemical_formula_weight         2196.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-09 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                61.3370(10)
_cell_angle_beta                 69.0300(10)
_cell_angle_gamma                81.2370(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9499(4)
_cell_length_b                   12.0570(5)
_cell_length_c                   12.3471(4)
_cell_measurement_reflns_used    20439
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.463
_cell_measurement_theta_min      1.925
_cell_volume                     1335.24(9)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20439
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    7.507
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             986
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0214
_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^)+2.4646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6307
_reflns_number_total             6683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta03780a3.cif
_cod_data_source_block           goz23
_cod_database_code               7237147
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.521
_shelx_res_checksum              2156