Site-Selective Silver-Catalyzed C‒H Bond Deuteration of Five-Membered Aromatic Heterocycles and Pharmaceuticals
Tlahuext-Aca, Adrian; Hartwig, John F.; ACS Catalysis  (2021) 1119–1127; doi:10.1021/acscatal.0c04917

data_4518467
_publ_section_title
;
 Site-Selective Silver-Catalyzed C--H Bond Deuteration of Five-Membered
 Aromatic Heterocycles and Pharmaceuticals
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1119
_journal_page_last               1127
_journal_paper_doi               10.1021/acscatal.0c04917
_journal_year                    2021
_chemical_formula_moiety         'C59 H90 Ag2 O3 P2, 2(O), C4 H8 O'
_chemical_formula_sum            'C63 H98 Ag2 O6 P2'
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_cell_length_c                   41.1080(4)
_cell_measurement_reflns_used    84697
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        33.000
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.893
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79220
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_exptl_absorpt_process_details
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.250
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_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         25454
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.033
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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^)+(0.0400P)^2^+13.9728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                21265
_reflns_number_total             25454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c04917_si_002.cif
_cod_data_source_block           AAca007_Hartwig
_cod_database_code               4518467
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              95365
_shelx_hkl_checksum              18051
_shelx_fab_checksum              47061