Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes
Stefan Mebs; Roman Kalinowski; Simon Grabowsky; Diana Förster; Rainer Kickbusch; Eugen Justus; Wolfgang Morgenroth; Carsten Paulmann; Peter Luger; Detlef Gabel; Dieter Lentz; Inorganic Chemistry 50 (2011) 90–103; doi:10.1021/ic1013158

data_4324086
_publ_contact_author
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    Prof. Dr. Dieter Lentz
    Institut f\"ur  Chemie und Biochemie
    Anorganische Chemie
    Freie Universit\"at Berlin
    Fabeckstr. 34-36
    14195, Berlin
    Germany
;
_publ_contact_author_email       lentz@chemie.fu-berlin.de
_publ_contact_author_fax         0049-30-83852695
_publ_contact_author_phone       0049-30-83852695
_publ_section_title
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 Real-Space Indicators for Chemical Bonding. Experimental and Theoretical
 Electron Density Studies of Four Deltahedral Boranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              90
_journal_page_last               103
_journal_paper_doi               10.1021/ic1013158
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration aceto
_chemical_formula_moiety         'C4 H18 B10 N2'
_chemical_formula_sum            'C4 H18 B10 N2'
_chemical_formula_weight         202.30
_chemical_name_common            dodecahydro-arachno-bis-acetonitrile
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 112.66(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.187(3)
_cell_length_b                   11.127(2)
_cell_length_c                   7.762(1)
_cell_measurement_temperature    95(2)
_cell_volume                     1210.4(4)
_computing_cell_refinement       'SMART (BRUKER-AXS)'
_computing_data_collection       'SMART (BRUKER-AXS)'
_computing_data_reduction        'SMART (BRUKER-AXS)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SMART 1K'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44091
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        54.80
_diffrn_reflns_theta_max         54.80
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.023
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.604
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.017
_refine_ls_R_Fsqd_factor         0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.030
_reflns_number_gt                5292
_reflns_number_total             7423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1013158_si_002.cif
_cod_data_source_block           aceto
_cod_original_cell_volume        1210.3(4)
_cod_database_code               4324086