Rhodium-Catalyzed Enantioconvergent Isomerization of Homoallylic and Bishomoallylic Secondary Alcohols.
Huang, Rui-Zhi; Lau, Kai Kiat; Li, Zhaofeng; Liu, Tang-Lin; Zhao, Yu; Journal of the American Chemical Society 140 (2018) 14647–14654; doi:10.1021/jacs.8b07007

data_4132859
_publ_section_title
;
 Rhodium-Catalyzed Enantioconvergent Isomerization of Homoallylic and
 Bishomoallylic Secondary Alcohols.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14647
_journal_page_last               14654
_journal_paper_doi               10.1021/jacs.8b07007
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration ad
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7976(4)
_cell_length_b                   9.0018(7)
_cell_length_c                   32.4827(18)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    100(2)
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_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1211 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0289
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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^)+(0.0556P)^2^+0.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2975
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07007_si_002.cif
_cod_data_source_block           I208
_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.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132859
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              84702
_shelx_hkl_checksum              2729