10-Vertexcloso-Boranes as Potential π Linkers for Electronic Materials
Serhii Pakhomov; Piotr Kaszynski; Victor G. Young; Inorganic Chemistry 39 (2000) 2243–2245; doi:10.1021/ic991350t

data_4320952
_publ_section_title
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 10-Vertexcloso-Boranes as Potential \p Linkers for Electronic Materials
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2243
_journal_page_last               2245
_journal_paper_doi               10.1021/ic991350t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Dr. Serhii Pakhomov, Prof. P. Kaszynski'
_chemical_formula_sum            'C14 H26 B8 Si2'
_chemical_formula_weight         337.01
_chemical_name_common            99247
_chemical_name_systematic
1,10-Bis(TMS-acetylene)-1,10-Dicarba-closo-decaborane
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                68.071(1)
_cell_angle_beta                 72.510(1)
_cell_angle_gamma                72.378(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5189(4)
_cell_length_b                   10.6148(5)
_cell_length_c                   12.0415(5)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    173(2)
_cell_volume                     1051.23(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART, Platform CCD, Siemens'
_diffrn_measurement_method       'omega scans, area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11226
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.776143
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1343
_refine_ls_wR_factor_obs         0.1244
_reflns_number_observed          3510
_reflns_number_total             4698
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991350t_2.cif
_cod_data_source_block           99247
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.1818P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.1818P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320952