Nickel-Catalyzed Reductive [2+2] Cycloaddition of Alkynes.
Cañellas, Santiago; Montgomery, John; Pericàs, Miquel À; Journal of the American Chemical Society 140 (2018) 17349–17355; doi:10.1021/jacs.8b09677

data_4133331
_publ_section_title
;
 Nickel-Catalyzed Reductive [2+2] Cycloaddition of Alkynes.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17349
_journal_page_last               17355
_journal_paper_doi               10.1021/jacs.8b09677
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C27 H23 N O'
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_cell_length_c                   9.5588(7)
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_cell_measurement_temperature    100(2)
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_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
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_computing_structure_solution    SIR2011
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_source                   'Microfocus rotating anode X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             7575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09677_si_004.cif
_cod_data_source_block           SCR-IV_twin1_hklf5
_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 '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4133331
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              82322
_shelx_hkl_checksum              86416