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_7237146
_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, C8 H22 Cu N6'
_chemical_formula_sum            'C8 H22 B12 Cu I12 N6'
_chemical_formula_weight         1918.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1qcqh9
_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                90
_cell_angle_beta                 120.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   12.3926(10)
_cell_length_c                   11.3050(9)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.394
_cell_measurement_theta_min      2.098
_cell_volume                     2037.1(3)
_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 0.993
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_description       block
_exptl_crystal_F_000             1674
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0160
_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^)+(0.0071P)^2^+6.3680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2560
_reflns_number_total             2656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta03780a3.cif
_cod_data_source_block           goz16
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7237146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.191
_shelx_estimated_absorpt_t_max   0.595
_shelx_res_checksum              79581