Unveiling the Relationship between Counterion Size and Spin Crossover Dynamics in Hexadentate Schiff-Base Manganese(III) Complexes
Shang, Meng-Jia; Chen, Duyong; Zhou, Ren-He; Lu, Han-Han; Ma, Lin; Xiao, Jingyi; Zhao, Liang; Meng, Yin-Shan; Liu, Tao; Dalton Transactions  (2025) –; doi:10.1039/D5DT01347J

data_7719157
_publ_section_title
;
 Unveiling the Relationship between Counterion Size and Spin Crossover
 Dynamics in Hexadentate Schiff-Base Manganese(III) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01347J
_journal_year                    2025
_chemical_formula_moiety         'C22 H26 F2 Mn N4 O2, Cl O4'
_chemical_formula_sum            'C22 H26 Cl F2 Mn N4 O6'
_chemical_formula_weight         570.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7694(9)
_cell_length_b                   17.288(2)
_cell_length_c                   17.434(2)
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      25.058
_cell_measurement_theta_min      2.337
_cell_volume                     2341.7(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      85.1
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18632
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.7305.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.136(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0809
_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^)+(0.0271P)^2^+21.7544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                3958
_reflns_number_total             4336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01347j2.cif
_cod_data_source_block           1_a_85h
_cod_original_cell_volume        2341.8(5)
_cod_database_code               7719157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N1-H1
 1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C7(H7), C16(H16), C18(H18), C19(H19), C21(H21)
;
_shelx_res_checksum              59686
_shelx_hkl_checksum              73675
_olex2_submission_special_instructions 'No special instructions were received'