Investigation of protonation induced metal-to-metal electron transfer in a cyano-bridged Mn<sup>III</sup>-Fe<sup>III</sup> dinuclear complex.
Mudoi, Prashurya Pritam; Ahmed, Niku; Choudhury, Anup; Li, Yanling; Lescouëzec, Rodrigue; Kintzel, Benjamin; Akintola, Oluseun; Plass, Winfried; Rajendiran, Marimuthu; Gogoi, Nayanmoni; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14161–14172; doi:10.1039/d5dt01885d

data_7719341
_publ_section_title
;
 Investigation of protonation induced metal-to-metal electron transfer in
 a cyano-bridged Mn<sup>III</sup>-Fe<sup>III</sup> dinuclear complex.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14161
_journal_page_last               14172
_journal_paper_doi               10.1039/d5dt01885d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C42 H29 Fe Mn N10 O3, C20 H14 Mn N2 O4, 2(H2 O), 2(O)'
_chemical_formula_sum            'C62 H51 Fe Mn2 N12 O11'
_chemical_formula_weight         1305.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4237(2)
_cell_length_b                   15.5377(4)
_cell_length_c                   15.3656(3)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    150
_cell_measurement_theta_max      18.7850
_cell_measurement_theta_min      2.2070
_cell_volume                     2959.51(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -48.00  75.00   1.00   12.00    --  -14.30  38.00  60.00  123
  2  \w   -104.00  21.00   1.00   12.00    --  -14.30 -57.00 -60.00  125
  3  \w   -104.00  21.00   1.00   12.00    --  -14.30 -57.00-150.00  125
  4  \w   -104.00  19.00   1.00   12.00    --  -14.30 -38.00  60.00  123
  5  \w    -53.00  75.00   1.00   12.00    --  -14.30  72.00 150.00  128
  6  \w    -50.00  75.00   1.00   12.00    --  -14.30  57.00 -90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019668000
_diffrn_orient_matrix_UB_12      -0.0036493000
_diffrn_orient_matrix_UB_13      0.0458736000
_diffrn_orient_matrix_UB_21      0.0222593000
_diffrn_orient_matrix_UB_22      0.0418777000
_diffrn_orient_matrix_UB_23      0.0051879000
_diffrn_orient_matrix_UB_31      -0.0526720000
_diffrn_orient_matrix_UB_32      0.0178312000
_diffrn_orient_matrix_UB_33      -0.0028711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 2598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0977
_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^)+(0.0655P)^2^+4.6543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9011
_reflns_number_total             10428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01885d2.cif
_cod_data_source_block           pm-936
_cod_depositor_comments          'Adding full bibliography for 7719341.cif.'
_cod_database_code               7719341
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B), O9(H9A,H9B)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N8(H8), C31(H31), C29(H29), C60(H60), C7(H7), C37(H37), C24(H24),
 C61(H61), C51(H51), C17(H17), C36(H36), C2(H2), C5(H5A), C56(H56), C25(H25),
 C19(H19), C4(H4), C14(H14), C16(H16), C58(H58), C59(H59), C3(H3), C35(H35),
 C12(H12), C18(H18), C38(H38), C22(H22), C23(H23), C44(H44), C9(H9), C52(H52),
 C49(H49), C30(H30), C53(H53), C45(H45), C46(H46), C63(H63), C11(H11), C47(H47),
  C54(H54)
;
_shelx_res_checksum              63916
_shelx_hkl_checksum              33605
_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 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.481