Mn<sup>III</sup>-Peroxo adduct supported by a new tetradentate ligand shows acid-sensitive aldehyde deformylation reactivity.
Denler, Melissa C.; Wijeratne, Gayan B.; Rice, Derek B.; Colmer, Hannah E.; Day, Victor W.; Jackson, Timothy A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13442–13458; doi:10.1039/c8dt02300j

data_7047426
_publ_section_title
;
 Mn<sup>III</sup>-Peroxo adduct supported by a new tetradentate ligand
 shows acid-sensitive aldehyde deformylation reactivity.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13442
_journal_page_last               13458
_journal_paper_doi               10.1039/c8dt02300j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C27 H25 F6 Mn N5 O6 S2'
_chemical_formula_weight         748.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-20 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_cell_volume                     3097.66(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26589
_diffrn_reflns_point_group_measured_fraction_full 0.970
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_diffrn_reflns_theta_min         3.731
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
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_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0341P)^2^+2.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5428
_reflns_number_total             5484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02300j2.cif
_cod_data_source_block           q74c
_cod_depositor_comments          'Adding full bibliography for 7047426.cif.'
_cod_database_code               7047426
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.609
_shelx_res_checksum              17831