Rh(ii)-catalyzed branch-selective C-H alkylation of aryl sulfonamides with vinylsilanes.
Rej, Supriya; Chatani, Naoto; Chemical science 11 (2020) 389–395; doi:10.1039/c9sc04308j

data_1552856
_publ_section_title
;
 Rh(ii)-catalyzed branch-selective C-H alkylation of aryl sulfonamides
 with vinylsilanes.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1039/c9sc04308j
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C38 H36 N4 O12 Rh2 S2'
_chemical_formula_sum            'C38 H36 N4 O12 Rh2 S2'
_chemical_formula_weight         1010.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-05-27 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.333(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.4067(10)
_cell_length_b                   10.6112(10)
_cell_length_c                   22.164(2)
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.34
_cell_volume                     4050.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18791
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        30.840
_diffrn_reflns_theta_max         30.840
_diffrn_reflns_theta_min         2.254
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.94
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1454P)^2^+49.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                3786
_reflns_number_total             5185
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc04308j2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1552855--1552856.cif.

 Adding full bibliography for 1552855--1552856.cif.
;
_cod_database_code               1552856