Visible-light-promoted and chlorophyll-catalyzed aerobic desulfurization of thioamides to amides
Yang, Zihui; Zhou, Haoyi; Wang, Lin; Zhang, Jingxuan; Xie, Hongqi; Liu, Yisong; Zeng, Jianguo; Cheng, Pi; RSC Advances 12 (2022) 17190–17193; doi:10.1039/D2RA01930B

data_7245056
_publ_section_title
;
 Visible-light-promoted and chlorophyll-catalyzed aerobic desulfurization
 of thioamides to amides
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              17190
_journal_page_last               17193
_journal_paper_doi               10.1039/D2RA01930B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C13 H11 N O'
_chemical_formula_sum            'C13 H11 N O'
_chemical_formula_weight         197.23
_chemical_name_common            cp2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.694(6)
_cell_angle_beta                 78.711(5)
_cell_angle_gamma                89.961(5)
_cell_formula_units_Z            2
_cell_length_a                   5.3315(6)
_cell_length_b                   7.7796(8)
_cell_length_c                   12.4238(14)
_cell_measurement_reflns_used    4225
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.3541
_cell_measurement_theta_min      3.8074
_cell_volume                     481.54(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5689
_diffrn_reflns_theta_full        74.94
_diffrn_reflns_theta_max         74.94
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1857
_refine_ls_number_restraints     716
_refine_ls_restrained_S_all      1.587
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3700
_refine_ls_wR_factor_ref         0.3950
_reflns_number_gt                1596
_reflns_number_total             1857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01930b2.cif
_cod_data_source_block           cp2
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245056
_shelx_res_checksum              30363