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_7718753
_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         'C6 F3 I3, Br, C30 H32 Mn N4 O2, 3.6[H2O]'
_chemical_formula_sum            'C36 H32 Br F3 I3 Mn N4 O2'
_chemical_formula_weight         1125.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-04
_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
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   40.712(3)
_cell_length_b                   15.1137(11)
_cell_length_c                   26.7660(18)
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    293.79
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      2.67
_cell_volume                     16469(2)
_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      293.79
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24862
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.156
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             8608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.524
_exptl_transmission_factor_min   0.354
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+238.7976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                6264
_reflns_number_total             7301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00841g2.cif
_cod_data_source_block           1111a_sq
_cod_depositor_comments
'Adding full bibliography for 7718751--7718755.cif.'
_cod_original_cell_volume        16470(2)
_cod_database_code               7718753
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.564
_shelx_estimated_absorpt_t_min   0.412
_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.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C6(H6), C7(H7), C8(H8), C11(H11), C20(H20),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_res_checksum              20230
_shelx_hkl_checksum              7569
_shelx_fab_checksum              65157
_platon_squeeze_special_details
;
A solvent mask was calculated and 584 electrons were 
found in a volume of 2328\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.6[H2O] per Asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'