Ni-Catalyzed Regioselective Hydrocarboxylation of Alkynes with CO2 by Using Simple Alcohols as Proton Sources.
Wang, Xueqiang; Nakajima, Masaki; Martin, Ruben; Journal of the American Chemical Society 137 (2015) 8924–8927; doi:10.1021/jacs.5b05513

data_4124416
_publ_section_title
;
 Ni-Catalyzed Regioselective Hydrocarboxylation of Alkynes with CO2 by
 Using Simple Alcohols as Proton Sources.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8924
_journal_page_last               8927
_journal_paper_doi               10.1021/jacs.5b05513
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C17 H16 O4'
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_cell_length_c                   13.9214(8)
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_min         2.291
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.093
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; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       neddle
_exptl_crystal_F_000             300
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_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.235
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4668
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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^)+(0.0633P)^2^+0.2999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             4668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05513_si_002.cif
_cod_data_source_block           mo_XW5167_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124416
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   1.000
_shelxl_version_number           2014-3
_shelx_res_checksum              90065
_shelx_hkl_checksum              39987