Halogen bond-enhanced spin dynamics: investigating co-crystallization effects on spin crossover in mononuclear Mn(III) Schiff-base complexes.
Zhao, Sheng-Ze; Chen, Li-Wen; Zhu, Hai; Zhang, Hao-Zhe; Liu, Chang; Qin, Chun-Yan; Wang, Hai-Ying; Li, Yong-Hua; Wang, Shi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9405–9417; doi:10.1039/d5dt00841g

data_7718755
_publ_section_title
;
 Halogen bond-enhanced spin dynamics: investigating co-crystallization
 effects on spin crossover in mononuclear Mn(III) Schiff-base complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9405
_journal_page_last               9417
_journal_paper_doi               10.1039/d5dt00841g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C6 F3 I3), Br, C22 H26 F2 Mn N4 O2, C2 H3 N, 0.8[H2O], 0.75[], 0.75[]'
_chemical_formula_sum            'C36 H29 Br F8 I6 Mn N5 O2'
_chemical_formula_weight         1611.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.996(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.168(4)
_cell_length_b                   18.000(7)
_cell_length_c                   25.217(9)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    299.98
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.28
_cell_volume                     5068(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.98
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42738
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.282
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1549 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6067.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         12431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+29.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7660
_reflns_number_total             12431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00841g2.cif
_cod_data_source_block           1111_sq
_cod_depositor_comments
'Adding full bibliography for 7718751--7718755.cif.'
_cod_database_code               7718755
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.449
_shelx_estimated_absorpt_t_min   0.302
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C12(H12A,H12B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C00V(H00V), C22(H22), C17(H17), C18(H18), C018(H018), C01C(H01C),
 C01J(H01J)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_shelx_res_checksum              31088
_shelx_hkl_checksum              95945
_shelx_fab_checksum              12980
_platon_squeeze_special_details
;
A solvent mask was calculated and 123 electrons were 
found in a volume of 597\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
0.8[H2O], 0.75[], 0.75[] per Asymmetric Unit 
which account for 32 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'