Manganese N,N,N-pincer complex-catalyzed epoxidation of unactivated aliphatic olefins
Verspeek, Dennis; Ahrens, Sebastian; Spannenberg, Anke; Wen, Xiaodong; Yang, Yong; Li, Yong-Wang; Junge, Kathrin; Beller, Matthias; Catalysis Science & Technology 12 (2022) 7341–7348; doi:10.1039/D2CY01472F

data_1567788
_publ_section_title
;
 Manganese N,N,N-pincer complex-catalyzed epoxidation of unactivated
 aliphatic olefins
;
_journal_issue                   24
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7341
_journal_page_last               7348
_journal_paper_doi               10.1039/D2CY01472F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C16 H16 F6 Mn N4 O6 S2'
_chemical_formula_weight         593.39
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                73.4523(18)
_cell_angle_beta                 75.8056(18)
_cell_angle_gamma                72.4567(18)
_cell_formula_units_Z            2
_cell_length_a                   8.8255(10)
_cell_length_b                   11.6235(14)
_cell_length_c                   12.5980(15)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.24
_cell_volume                     1163.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0438P)^2^+0.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4888
_reflns_number_total             6252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01472f2.cif
_cod_data_source_block           AX2324
_cod_depositor_comments
'Adding full bibliography for 1567788--1567789.cif.'
_cod_database_code               1567788
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              57629