Glycosylation Enabled by Successive Rhodium(II) and Brønsted Acid Catalysis.
Meng, Lingkui; Wu, Peng; Fang, Jing; Xiao, Ying; Xiao, Xiong; Tu, Guangsheng; Ma, Xiang; Teng, Shuang; Zeng, Jing; Wan, Qian; Journal of the American Chemical Society 141 (2019) 11775–11780; doi:10.1021/jacs.9b04619

data_4128543
_publ_section_title
;
 Glycosylation Enabled by Successive Rhodium(II) and Br\/onsted Acid
 Catalysis.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11775
_journal_page_last               11780
_journal_paper_doi               10.1021/jacs.9b04619
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H20 Cl2 O4 S'
_chemical_formula_sum            'C24 H20 Cl2 O4 S'
_chemical_formula_weight         475.36
_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
_cell_angle_alpha                95.499(5)
_cell_angle_beta                 103.944(5)
_cell_angle_gamma                90.227(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3310(14)
_cell_length_b                   11.3580(19)
_cell_length_c                   12.437(2)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    206.(2)
_cell_measurement_theta_max      74.1444
_cell_measurement_theta_min      3.9115
_cell_volume                     1136.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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      206.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'd8 venture'
_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.55
_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 colourless'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0735P)^2^+0.3830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                3530
_reflns_number_total             4448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04619_si_002.cif
_cod_data_source_block           20190225WP5_66_3
_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/current/ACS/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_database_code               4128543
_shelx_res_checksum              78994
_shelx_hkl_checksum              94229