Rongalite as a sulfone source: a novel copper-catalyzed sulfur dioxide anion incorporation process.
Chen, Xiang-Long; Tang, Bo-Cheng; He, Cai; Ma, Jin-Tian; Zhuang, Shi-Yi; Wu, Yan-Dong; Wu, An-Xin; Chemical communications (Cambridge, England) 56 (2020) 13653–13656; doi:10.1039/d0cc05800a

data_7127403
_publ_section_title
;
 Rongalite as a sulfone source: a novel copper-catalyzed sulfur dioxide
 anion incorporation process.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13653
_journal_page_last               13656
_journal_paper_doi               10.1039/d0cc05800a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C15 H12 O3 S'
_chemical_formula_sum            'C15 H12 O3 S'
_chemical_formula_weight         272.31
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-19
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                76.934(4)
_cell_angle_beta                 77.667(4)
_cell_angle_gamma                71.574(4)
_cell_formula_units_Z            4
_cell_length_a                   10.049(3)
_cell_length_b                   10.240(3)
_cell_length_c                   13.391(4)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.16
_cell_volume                     1258.3(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12995
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.852
_diffrn_reflns_theta_min         2.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.108(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6575
_reflns_number_total             7696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05800a3.cif
_cod_data_source_block           mo_191218d_0m
_cod_depositor_comments          'Adding full bibliography for 7127403.cif.'
_cod_original_cell_volume        1258.4(7)
_cod_database_code               7127403
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C7(H7), C22(H22) 
2.b Secondary CH2 refined with riding coordinates: 
 C8(H8A,H8B), C23(H23A,H23B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), 
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), 
  C29(H29), C30(H30) 
;
_olex2_submission_special_instructions 'No special instructions were received'