Unprecedented HAT rate acceleration in water by a non-heme manganese oxo complex.
De, Puja; Adabala, Snehith; Samanta, Soumya; Mukhopadhyay, Kuntal; Ghosh, Soumya; Sen Gupta, Sayam; Chemical science 17 (2026) 4042–4049; doi:10.1039/d5sc06475a

data_1576659
_publ_section_title
;
 Unprecedented HAT rate acceleration in water by a non-heme manganese oxo
 complex.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4042
_journal_page_last               4049
_journal_paper_doi               10.1039/d5sc06475a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.082(C27 H23 Cl Mn N5 O4), 0.165(C8 H20 N)'
_chemical_formula_sum            'C3.55 H5.2 Cl0.08 Mn0.08 N0.58 O0.33'
_chemical_formula_weight         68.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            97
_cell_length_a                   13.99310(10)
_cell_length_b                   16.36970(10)
_cell_length_c                   37.9318(2)
_cell_measurement_reflns_used    70282
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      136.29
_cell_measurement_theta_min      7.852
_cell_volume                     8688.77(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            70282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         3.926
_exptl_absorpt_coefficient_mu    3.423
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0331
_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^)+(0.0378P)^2^+3.3693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7170
_reflns_number_total             7899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06475a2.cif
_cod_data_source_block           ssg_pd_mncat_1_auto
_cod_depositor_comments
'Adding full bibliography for 1576658--1576659.cif.'
_cod_original_formula_sum        'C3.55 H5.20 Cl0.08 Mn0.08 N0.58 O0.33'
_cod_database_code               1576659
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C51(H51A,H51B), C49(H49A,H49B), C55(H55A,H55B), C41(H41A,
 H41B), C47(H47A,H47B), C45(H45A,H45B), C53(H53A,H53B)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C26(H26), C28(H28), C18(H18), C35(H35), C25(H25),
 C39(H39), C16(H16), C15(H15), C17(H17), C36(H36), C38(H38), C37(H37)
1.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C22(H22A,H22B,
 H22C), C56(H56A,H56B,H56C), C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C33(H33A,
 H33B,H33C), C54(H54A,H54B,H54C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C)
;
_shelx_res_checksum              86948
_olex2_submission_original_sample_id '(Ph,Me) Mn(III)Cl-bTAML'
_olex2_submission_special_instructions 'No special instructions were received'