Oxidative Generation of Boron-Centered Radicals in Carboranes.
Mills, Harrison A.; Martin, Joshua; Rheingold, Arnold L.; Spokoyny, Alexander M.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00300

data_4134319
_publ_section_title
;
 Oxidative Generation of Boron-Centered Radicals in Carboranes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00300
_journal_year                    2020
_chemical_formula_moiety         'C9 H15 B10 N S'
_chemical_formula_sum            'C9 H15 B10 N S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_measurement_theta_min      2.481
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_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
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_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'Micro Focus Rotating Anode'
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.8711. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00300_si_003.cif
_cod_data_source_block           spok138_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134319
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.941
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C5'(H5'), C6(H6), C6'(H6'), C7(H7), C7'(H7'), C8(H8), C8'(H8')
2.b Boron cage BH refined with riding coordinates:
 C1(H1), C1'(H1'), C2(H2), C2'(H2'), B2(H2A), B2'(H2A'), B3(H3), B3'(H3'),
 B4(H4), B4'(H4'), B5(H5A), B5'(H5A'), B6(H6A), B6'(H6A'), B7(H7A), B7'(H7A'),
 B8(H8A), B8'(H8A'), B9(H9), B9'(H9'), B10(H10), B10'(H10')
;
_shelx_res_checksum              21625
_shelx_hkl_checksum              28607
_olex2_submission_special_instructions 'No special instructions were received'