An improved cobalt-catalysed alkoxycarbonylation of olefins using secondary phosphine oxide promotors
Huang, Weiheng; Jackstell, Ralf; Spannenberg, Anke; Beller, Matthias; Catalysis Science & Technology 13 (2023) 2475–2479; doi:10.1039/D3CY00066D

data_1568626
_publ_section_title
;
 An improved cobalt-catalysed alkoxycarbonylation of olefins using
 secondary phosphine oxide promotors
;
_journal_issue                   8
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2475
_journal_page_last               2479
_journal_paper_doi               10.1039/D3CY00066D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C27 H20 Co O5 P2'
_chemical_formula_weight         545.30
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_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.82
_cell_volume                     12523.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  multilayer
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -49
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.901
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_exptl_absorpt_coefficient_mu    5.509
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plate
_exptl_crystal_F_000             4464
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.204
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.129(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4985
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.764
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_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                4453
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy00066d2.cif
_cod_data_source_block           ax2380_sq
_cod_depositor_comments          'Adding full bibliography for 1568626.cif.'
_cod_database_code               1568626
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8519
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