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_4134316
_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         'C8 H23 B11 O2'
_chemical_formula_sum            'C8 H23 B11 O2'
_chemical_formula_weight         270.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      23.058
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_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
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_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
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_exptl_absorpt_correction_T_min  0.6989
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_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0467 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.9379. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.28
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.1641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4213
_reflns_number_total             5982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00300_si_001.cif
_cod_data_source_block           spok82_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_original_cell_volume        3283.0(8)
_cod_database_code               4134316
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3'(H3'A,H3'B,H3'C), C3(H3A,H3B,H3C), C6'(H6'A,H6'B,H6'C),
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5'(H5'A,H5'B,H5'C), C8'(H8'A,H8'B,H8'C)
2.b Boron cage BH refined with riding coordinates:
 C2(H2), C1(H1), C2'(H2'), C1'(H1'), B5'(H5'), B5(H5), B7'(H7'), B6(H6),
 B9(H9), B10(H10), B7(H7), B2(H2A), B8(H8), B11(H11), B11'(H11'), B2'(H2'A),
 B4(H4), B6'(H6'), B4'(H4'), B8'(H8'), B9'(H9'), B10'(H10')
;
_shelx_res_checksum              7559
_shelx_hkl_checksum              96330
_olex2_submission_special_instructions 'No special instructions were received'