A Qualitative Analysis of a "Bora-Brook Rearrangement": The Ambident Reactivity of Boryl-Substituted Alkoxide Including the Carbon-to-Oxygen Migration of a Boryl Group.
Kisu, Haruki; Sakaino, Hirotoshi; Ito, Fumihiro; Yamashita, Makoto; Nozaki, Kyoko; Journal of the American Chemical Society 138 (2016) 3548–3552; doi:10.1021/jacs.6b00283

data_4130111
_publ_section_title
;
 A Qualitative Analysis of a &quot;Bora-Brook Rearrangement&quot;: The
 Ambident Reactivity of Boryl-Substituted Alkoxide Including the
 Carbon-to-Oxygen Migration of a Boryl Group.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3548
_journal_page_last               3552
_journal_paper_doi               10.1021/jacs.6b00283
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C33 H42 B F N2 O'
_chemical_formula_sum            'C33 H42 B F N2 O'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.153(3)
_cell_length_b                   13.653(3)
_cell_length_c                   18.121(4)
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    93.1500
_cell_measurement_theta_max      31.2412
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_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      93(2)
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_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.071
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
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_exptl_crystal_size_mid          0.300
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_refine_ls_abs_structure_details
;
 Flack x determined using 2162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(7)
_refine_ls_extinction_method     none
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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^)+(0.0597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5883
_reflns_number_total             6890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00283_si_002.cif
_cod_data_source_block           14b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3006.8(11)
_cod_database_code               4130111
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014-3
_shelx_res_checksum              76924
_shelx_hkl_checksum              8056