A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct
Seidel, Günter; Fürstner, Alois; Organometallics 33 (2014) 4336–; doi:10.1021/om500619x

data_4084185
_publ_section_title
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 A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct
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_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4336
_journal_paper_doi               10.1021/om500619x
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        toluene
_chemical_formula_moiety         'C20 H38 B2 S2'
_chemical_formula_sum            'C20 H38 B2 S2'
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_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
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_cell_measurement_temperature    100
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_cell_measurement_theta_min      2.91
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_computing_data_collection       'Collect software (Nonius, 1998)'
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_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD \w-scan'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0391
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_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.8244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3486
_reflns_number_total             3841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om500619x_si_001.cif
_cod_data_source_block           5504
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (16
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (21
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (53
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084185--4084191.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               4084185