The Pauson-Khand reaction using alkynylboronic esters: solving a long-standing regioselectivity issue.
León, Thierry; Fernández, Elena; Chemical communications (Cambridge, England) 52 (2016) 9363–9366; doi:10.1039/c6cc04717c

data_7124804
_publ_section_title
;
 The Pauson-Khand reaction using alkynylboronic esters: solving a
 long-standing regioselectivity issue.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9363
_journal_page_last               9366
_journal_paper_doi               10.1039/c6cc04717c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C22 H25 B O3'
_chemical_formula_weight         348.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.4912(14)
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_cell_length_b                   12.5627(6)
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
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_computing_structure_solution    Sir2011
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_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_reflns_av_unetI/netI     0.0370
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
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; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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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^)+(0.0677P)^2^+0.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9722
_reflns_number_total             12256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04717c2.cif
_cod_data_source_block           mo_TSL163_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_sg_symbol_H-M      P-1
_cod_database_code               7124804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              97705