Probing the need of a very low axial zero field splitting in MnII systems with slow relaxation of the magnetization
Pilichos, Evangelos; Mayans, Julia; Escuer, Albert; Dalton Transactions  (2026) –; doi:10.1039/D5DT02349A

data_7719986
_publ_section_title
;
 Probing the need of a very low axial zero field splitting in MnII systems
 with slow relaxation of the magnetization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02349A
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         '4(C26 H24 I2 Mn N4), C H4 O'
_chemical_formula_sum            'C105 H100 I8 Mn4 N16 O'
_chemical_formula_weight         2836.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   30.8068(18)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.21
_cell_volume                     5136.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         1.986
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_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       needle
_exptl_crystal_F_000             2748
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_size_max          0.149
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0601
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0085P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.873
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_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                11935
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_cod_data_source_block           mo_i06aab66b_0m_aa
_cod_original_sg_symbol_H-M      'C 2'
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_shelx_res_checksum              60436