Diastereoselective Allylation of Aldehydes by Dual Photoredox and Chromium Catalysis.
Schwarz, J. Luca; Schäfers, Felix; Tlahuext-Aca, Adrian; Lückemeier, Lukas; Glorius, Frank; Journal of the American Chemical Society 140 (2018) 12705–12709; doi:10.1021/jacs.8b08052

data_4133034
_publ_section_title
;
 Diastereoselective Allylation of Aldehydes by Dual Photoredox and
 Chromium Catalysis.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12705
_journal_page_last               12709
_journal_paper_doi               10.1021/jacs.8b08052
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C88 H72 F4 N4 O4'
_chemical_formula_weight         1325.49
_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                100.3190(10)
_cell_angle_beta                 106.0050(10)
_cell_angle_gamma                91.2260(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0154(2)
_cell_length_b                   17.1376(4)
_cell_length_c                   19.6952(4)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.3775
_cell_measurement_theta_min      3.1875
_cell_volume                     3506.22(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56742
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0436P)^2^+1.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                9163
_reflns_number_total             12259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08052_si_002.cif
_cod_data_source_block           glo9255
_cod_database_code               4133034
_shelx_res_checksum              78745
_shelx_hkl_checksum              87830