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_1576658
_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         'C35 H43 Mn N6 O5'
_chemical_formula_sum            'C35 H43 Mn N6 O5'
_chemical_formula_weight         682.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_Hall           '-P 2ab 2b'
_space_group_name_H-M_alt        'P b a n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic Phasing'
_audit_block_doi                 10.5517/ccdc.csd.cc2kt89z
_audit_creation_method
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-15 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            16
_cell_length_a                   27.554(2)
_cell_length_b                   28.710(2)
_cell_length_c                   17.7286(16)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.5928
_cell_measurement_theta_min      2.5158
_cell_measurement_wavelength     0.71073
_cell_volume                     14024.7(19)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection
'Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II 14'
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            CPAD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 353.304 deg chi= -22.000 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  61.0; end= 385.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.627 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 267.264 deg chi=  22.000 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  63.0; end= 387.6 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.566 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 359.5; len= 122.5; end= 482.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.751 deg omega= 358.466 deg chi= -44.500 deg] 
measure for 21.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.007
_diffrn_reflns_theta_min         1.969
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.402
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Sevvana, M., Ruf, M., Us\'on, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         52117
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+89.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32388
_reflns_number_total             52117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06475a2.cif
_cod_data_source_block           ssg_pd_pmmno_5_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576658--1576659.cif.
;
_cod_original_cell_volume        14025(2)
_cod_original_sg_symbol_H-M      'P b a n'
_cod_database_code               1576658
_diffrn_reflns_bruker_twinabs_number 668403
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.883
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.982
_diffrn_measurement_bruker_total_exposure_time 71295.0
_diffrn_reflns_bruker_av_norm_i  46.685
_diffrn_reflns_bruker_number_gt  34703
_computing_bruker_data_scaling
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              10857
_shelx_fab_checksum              21657