On the 2-Electron 3-Center B-H-B Bond: Charge Density Determination of Tetraborane(10)
Diana Förster; Christian B. Hübschle; Peter Luger; Thomas Hügle; Dieter Lentz; Inorganic Chemistry 47 (2008) 1874–1876; doi:10.1021/ic701924r

data_4304421
_publ_contact_author
;
    Prof. Dr. Dieter Lentz
     Institute of Chemistry and Biochemistry/ Inorganic Chemistry
     Free University of Berlin
     Fabeckstr. 34-36
     14195 Berlin
     Germany
;
_publ_contact_author_email       lentz@chemie.fu-berlin.de
_publ_contact_author_fax         0049-30-838-53331
_publ_contact_author_phone       0049-30-838-52695
_publ_section_title
;
On the 2-Electron 3-Center B-H-B Bond: Charge Density Determination of
Tetraborane(10)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1874
_journal_page_last               1876
_journal_paper_doi               10.1021/ic701924r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         ' B4 H10'
_chemical_formula_sum            'B4 H10'
_chemical_formula_weight         53.32
_chemical_name_common            Tetraborane
_chemical_name_systematic
;
 arachno-tetraborane(10)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.037(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7890(16)
_cell_length_b                   10.135(3)
_cell_length_c                   8.690(2)
_cell_measurement_temperature    98(2)
_cell_volume                     490.0(2)
_computing_cell_refinement       'SAINT (BRUKER-AXS)'
_computing_data_collection       'SMART (BRUKER-AXS)'
_computing_data_reduction        'SAINT (BRUKER-AXS)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type
;
SMART-1000 on Bruker device
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26256
_diffrn_reflns_theta_full        52.31
_diffrn_reflns_theta_max         52.31
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.027
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             120
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1304
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                3251
_reflns_number_total             5320
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ic701924r-file003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'B4 H10 '
_cod_database_code               4304421