Highly enantioselective epoxidation of olefins by H<sub>2</sub>O<sub>2</sub> catalyzed by a non-heme Fe(ii) catalyst of a chiral tetradentate ligand.
Mitra, Mainak; Cusso, Olaf; Bhat, Satish S.; Sun, Mingzhe; Cianfanelli, Marco; Costas, Miquel; Nordlander, Ebbe; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6123–6131; doi:10.1039/c8dt04449j

data_7049594
_publ_section_title
;
 Highly enantioselective epoxidation of olefins by
 H<sub>2</sub>O<sub>2</sub> catalyzed by a non-heme Fe(ii) catalyst of a
 chiral tetradentate ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6123
_journal_page_last               6131
_journal_paper_doi               10.1039/c8dt04449j
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H32 F6 Fe N6 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H34 Cl2 F6 Fe N6 O6 S2'
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_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-02-16 deposited with the CCDC.    2019-03-15 downloaded from the CCDC.
;
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_cell_length_c                   52.532(2)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.31
_cell_volume                     5332.4(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 1.000
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            82922
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.744
_diffrn_reflns_theta_min         2.172
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;
 Flack x determined using 3664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.021(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+10.4536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.978
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_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7887
_reflns_number_total             8370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04449j2.cif
_cod_data_source_block           b2pdpFeOtf2
_cod_depositor_comments          'Adding full bibliography for 7049594.cif.'
_cod_original_cell_volume        5332.4(4)
_cod_database_code               7049594
_shelxl_version_number           2013-3
_shelx_res_checksum              58833