Visible light-induced aerobic oxidation of diarylalkynes to α-diketones catalyzed by copper-superoxo at room temperature
Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Hwang, Kuo Chu; Green Chemistry 22 (2020) 4426–4432; doi:10.1039/D0GC00975J

data_7240414
_publ_section_title
;
 Visible light-induced aerobic oxidation of diarylalkynes to \a-diketones
 catalyzed by copper-superoxo at room temperature
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              4426
_journal_page_last               4432
_journal_paper_doi               10.1039/D0GC00975J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C17 H14 O4'
_chemical_formula_weight         282.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-01 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    2786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4896
_cell_measurement_theta_min      2.7898
_cell_volume                     1350.72(19)
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_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_coefficient_mu    0.099
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabullar
_exptl_crystal_F_000             592
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0395P)^2^+0.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1200
_reflns_number_total             1467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00975j2.cif
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240411--7240415.cif.

 Adding full bibliography for 7240411--7240415.cif.
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_cod_original_cell_volume        1350.73(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240414
_shelxl_version_number           2014/6
_shelx_res_checksum              67943
_shelx_hkl_checksum              34711