d0 Metal-Catalyzed Alkyl–Alkyl Cross-Coupling Enabled by a Redox-Active Ligand
Belli, Roman G.; Tafuri, Victoria C.; Joannou, Matthew V.; Roberts, Courtney C.; ACS Catalysis  (2022) 3094–3099; doi:10.1021/acscatal.1c06002

data_4519328
_publ_section_title
;
 d0 Metal-Catalyzed Alkyl--Alkyl Cross-Coupling Enabled by a Redox-Active
 Ligand
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3094
_journal_page_last               3099
_journal_paper_doi               10.1021/acscatal.1c06002
_journal_year                    2022
_chemical_formula_sum            'C30 H50 N3 O3 Sc Si2'
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_atom_sites_solution_primary     SHELTX
_atom_sites_solution_secondary   'SHELX difference Fourier'
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_cell_angle_gamma                109.414(17)
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_cell_length_b                   9.951(6)
_cell_length_c                   18.689(11)
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_cell_measurement_theta_min      2.22
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_diffrn_ambient_temperature      125(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_R_equivalents  0.0557
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
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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^)+(0.0594P)^2^+0.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1316
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_reflns_number_gt                5592
_reflns_number_total             7947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c06002_si_003.cif
_cod_data_source_block           21041z_a
_cod_original_cell_volume        1598.1(17)
_cod_database_code               4519328
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
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_shelx_hkl_checksum              33167