New Reactions for Old Ions: Cage Rearrangements, Hydrolysis, and Two-Electron Reduction of <i>nido</i>-Decaborane in Neat 1-Ethyl-3-Methylimidazolium Acetate.
Kelley, Steven P.; Rachiero, Giovanni P.; Titi, Hatem M.; Rogers, Robin D.; ACS omega 3 (2018) 8491–8496; doi:10.1021/acsomega.8b00775

data_4515941
_publ_section_title
;
 New Reactions for Old Ions: Cage Rearrangements, Hydrolysis, and
 Two-Electron Reduction of <i>nido</i>-Decaborane in Neat
 1-Ethyl-3-Methylimidazolium Acetate.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              8491
_journal_page_last               8496
_journal_paper_doi               10.1021/acsomega.8b00775
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C14 H38 B10 N4 O2'
_chemical_formula_weight         402.58
_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'
_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                 116.859(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5530(7)
_cell_length_b                   28.914(2)
_cell_length_c                   9.7711(7)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.39
_cell_volume                     2407.8(3)
_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'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.1465
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0552P)^2^+1.6557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2920
_reflns_number_total             4931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00775_si_002.cif
_cod_data_source_block           C2mim2B10H13OAc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515941
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2013-4
_shelx_res_checksum              24189
_shelx_hkl_checksum              38012