Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.
Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik; Physical chemistry chemical physics : PCCP 21 (2019) 5903–5915; doi:10.1039/c8cp05313h

data_7231776
_publ_section_title
;
 Properties of perhalogenated {closo-B<sub>10</sub>} and
 {closo-B<sub>11</sub>} multiply charged anions and a critical comparison
 with {closo-B<sub>12</sub>} in the gas and the condensed phase.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5903
_journal_page_last               5915
_journal_paper_doi               10.1039/c8cp05313h
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'B10 Cl10, C16 H33 N, C16 H36 N, C H2 Cl2'
_chemical_formula_sum            'C33 H71 B10 Cl12 N2 O0'
_chemical_formula_weight         1029.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-25 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.5730(10)
_cell_angle_beta                 75.3840(10)
_cell_angle_gamma                73.4290(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4333(4)
_cell_length_b                   12.6007(4)
_cell_length_c                   19.7636(7)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.641
_cell_measurement_theta_min      2.291
_cell_volume                     2770.42(16)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.777
_diffrn_reflns_theta_min         1.104
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+7.9313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8700
_reflns_number_total             11776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp05313h2.cif
_cod_data_source_block           nBu4N2B10Cl10
_cod_depositor_comments
'Adding full bibliography for 7231776--7231777.cif.'
_cod_database_code               7231776
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42025