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_4515940
_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            'C12 H32 B10 N4'
_chemical_formula_weight         340.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.920(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0962(16)
_cell_length_b                   10.5765(16)
_cell_length_c                   14.3649(13)
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.41
_cell_volume                     2140.4(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38442
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.770
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1428P)^2^+2.2358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2825
_refine_ls_wR_factor_ref         0.3247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1302
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00775_si_002.cif
_cod_data_source_block           C2mim2B10H10
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515940
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              83241
_shelx_hkl_checksum              42411