A neutral Mn(II)-BIF for electrocatalytic oxygen reduction reaction.
Li, Minhong; Zhong, Jingran; Liao, Chengjie; Fan, Wenjuan; Lu, Jin; Zhang, Dexiang; Wen, Tian; Jiang, Zhiqiang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17414–17417; doi:10.1039/d5dt01965f

data_7719699
_publ_section_title
;
 A neutral Mn(II)-BIF for electrocatalytic oxygen reduction reaction.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17414
_journal_page_last               17417
_journal_paper_doi               10.1039/d5dt01965f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C13 H13 B Mn N8 O2'
_chemical_formula_sum            'C13 H13 B Mn N8 O2'
_chemical_formula_weight         379.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1100(3)
_cell_length_b                   11.1100(3)
_cell_length_c                   6.5362(2)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      78.7490
_cell_measurement_theta_min      5.6150
_cell_volume                     806.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -156.00-122.00   0.50    0.18    --  -91.75 -60.00 159.00   68
  2  \w   -120.00 -60.00   0.50    0.05    --  -47.91 -72.00  26.00  120
  3  \w    -57.00 -30.00   0.50    0.05    --  -47.91 -72.00  26.00   54
  4  \w     42.00  80.00   0.50    0.05    --   47.91-125.00-120.00   76
  5  \w     39.00  65.00   0.50    0.18    --  113.25 -30.00 -60.00   52
  6  \w     44.00  73.00   0.50    0.18    --  113.25 -45.00 -60.00   58
  7  \w     42.00  74.00   0.50    0.18    --  113.25 -45.00  30.00   64
  8  \w     51.00  76.00   0.50    0.18    --  113.25 -45.00  90.00   50
  9  \w     39.00  66.00   0.50    0.18    --  113.25 -30.00 120.00   54
 10  \w     41.00  66.00   0.50    0.18    --  113.25 -30.00-120.00   50
 11  \w     43.00  76.00   0.50    0.18    --  113.25 -45.00-180.00   66
 12  \w    151.00 177.00   0.50    0.18    --  113.25  93.00  39.00   52
 13  \w    137.00 162.00   0.50    0.18    --  113.25  15.00 120.00   50
 14  \w    131.00 172.00   0.50    0.18    --  113.25  72.00 156.00   82
 15  \w     99.00 125.00   0.50    0.18    --  113.25  72.00 156.00   52
 16  \w    127.00 161.00   0.50    0.18    --  113.25  45.00  60.00   68
 17  \w    144.00 170.00   0.50    0.18    --  113.25  61.00  30.00   52
 18  \w    105.00 132.00   0.50    0.18    --  113.25  61.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1229496000
_diffrn_orient_matrix_UB_12      0.0639889000
_diffrn_orient_matrix_UB_13      0.0047071000
_diffrn_orient_matrix_UB_21      -0.0360619000
_diffrn_orient_matrix_UB_22      0.0740029000
_diffrn_orient_matrix_UB_23      -0.1897326000
_diffrn_orient_matrix_UB_31      -0.0529224000
_diffrn_orient_matrix_UB_32      0.0983060000
_diffrn_orient_matrix_UB_33      0.1397887000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.672
_diffrn_reflns_theta_min         5.632
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         881
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0551
_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^)+(0.1107P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                814
_reflns_number_total             881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01965f2.cif
_cod_data_source_block           BIF-251
_cod_depositor_comments          'Adding full bibliography for 7719699.cif.'
_cod_original_cell_volume        806.78(5)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7719699
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         MnSCBNO
_shelx_estimated_absorpt_t_max   0.546
_shelx_estimated_absorpt_t_min   0.468
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-C1 = C1-O2
 1.25 with sigma of 0.01
 O1-O2
 2.165 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Mn1 \\sim O1 \\sim C1 \\sim O2: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
Uanis(O2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: C1(0.25) H1(0.25) O2(0.25) O1(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_shelx_res_checksum              35587
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.871
_oxdiff_exptl_absorpt_empirical_full_min 0.417