From field-induced to zero-field SMMs associated with open/closed structures of bis(ZnDy) tetranuclear complexes: a combined magnetic, theoretical and optical study.
Zabala-Lekuona, Andoni; Lopez de Pariza, Xabier; Díaz-Ortega, Ismael F; Cepeda, Javier; Nojiri, Hiroyuki; Gritsan, Nina P.; Dmitriev, Alexey A.; López-Ortega, Alberto; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7971–7984; doi:10.1039/d4dt00148f

data_7715718
_publ_section_title
;
 From field-induced to zero-field SMMs associated with open/closed
 structures of bis(ZnDy) tetranuclear complexes: a combined magnetic,
 theoretical and optical study.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7971
_journal_page_last               7984
_journal_paper_doi               10.1039/d4dt00148f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C96 H128 Dy2 N10 O26 Zn2, 2 (N O3), 6 (C H4 O), 2 (H2 O)'
_chemical_formula_sum            'C102 H156 Dy2 N12 O40 Zn2'
_chemical_formula_weight         2646.12
_chemical_name_systematic        Compound2
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.89300(10)
_cell_length_b                   22.74300(10)
_cell_length_c                   12.2250(8)
_cell_measurement_reflns_used    51590
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.494
_cell_measurement_theta_min      3.887
_cell_volume                     5808.9(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51590
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         3.887
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2728
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_platon_squeeze_details
;
TITL shelx     P b a 2      R = 0.12
CELL   20.8930   22.7430   12.2250     90.00     90.00     90.00
SPGR Pba2
C101 0.814 0.346 0.948 !       5.34 eA-3
C102 0.365 0.431 0.033 !       4.84 eA-3
C103 0.320 0.076 0.793 !       4.83 eA-3
C104 0.267 0.468 0.894 !       4.61 eA-3
C105 0.637 0.836 0.011 !       3.80 eA-3
C106 0.302 0.975 0.924 !       3.41 eA-3
C107 0.770 0.563 0.859 !       3.39 eA-3
C108 0.580 0.906 0.813 !       3.29 eA-3
C109 0.876 0.602 0.018 !       3.29 eA-3
C110 0.500 1.001 0.984 !       2.68 eA-3
C111 0.996 0.423 0.984 !       2.05 eA-3
Q112 0.404 0.641 0.453 !       1.50 eA-3
C113 0.031 0.433 0.921 !       1.36 eA-3
Q114 0.664 0.309 0.485 !       1.16 eA-3
C115 0.635 0.079 0.920 !       1.11 eA-3
C116 0.074 0.375 0.920 !       1.07 eA-3
C117 0.836 0.593 0.969 !       1.02 eA-3
Q118 0.122 0.876 0.112 !       1.01 eA-3
C119 0.457 0.117 0.906 !       0.99 eA-3
Q120 0.057 0.813 0.580 !       0.98 eA-3
C121 0.753 0.587 0.934 !       0.97 eA-3
Q122 0.278 0.810 0.548 !       0.94 eA-3
Q123 0.309 0.423 0.986 !       0.92 eA-3
Q124 0.403 0.644 0.610 !       0.91 eA-3
Q125 0.798 0.586 0.792 !       0.89 eA-3
Q126 0.661 0.664 0.465 !       0.88 eA-3
Q127 0.036 0.412 0.093 !       0.87 eA-3
C128 0.391 0.986 0.966 !       0.86 eA-3
Q129 0.488 0.359 0.529 !       0.85 eA-3
Q130 0.330 0.677 0.596 !       0.84 eA-3
Q131 0.918 0.547 0.906 !       0.82 eA-3
Q132 0.786 0.133 0.887 !       0.82 eA-3
Q133 0.344 0.886 0.862 !       0.81 eA-3
C134 0.942 0.490 0.005 !       0.81 eA-3
C135 0.289 0.119 0.889 !       0.81 eA-3
Q136 0.536 0.342 0.592 !       0.80 eA-3
Q137 0.266 0.444 0.015 !       0.79 eA-3
Q138 0.848 0.648 0.062 !       0.79 eA-3
C139 0.591 0.878 0.878 !       0.79 eA-3
Q140 0.703 0.661 0.452 !       0.79 eA-3
Q141 0.345 0.961 0.075 !       0.77 eA-3
Q142 0.140 0.789 0.656 !       0.77 eA-3
Q143 0.484 0.924 0.826 !       0.76 eA-3
Q144 0.621 0.133 0.122 !       0.74 eA-3
Q145 0.758 0.859 0.856 !       0.73 eA-3
C146 0.280 0.445 0.981 !       0.73 eA-3
C147 0.133 0.533 0.980 !       0.73 eA-3
Q148 0.613 0.937 0.750 !       0.72 eA-3
C149 0.312 0.020 0.844 !       0.72 eA-3
Q150 0.128 0.423 0.089 !       0.70 eA-3
Q151 0.244 0.384-0.002 !       0.70 eA-3
C152 0.272 0.916 0.785 !       0.70 eA-3
Q153 0.819 0.401 0.970 !       0.70 eA-3
C154 0.750 0.611 0.869 !       0.69 eA-3
Q155 0.488 0.634 0.441 !       0.69 eA-3
Q156 0.832 0.685 0.531 !       0.69 eA-3
Q157 0.264 0.873 0.923 !       0.68 eA-3
Q158 0.498 0.671 0.592 !       0.68 eA-3
Q159 0.162 0.423 0.077 !       0.68 eA-3
C160 0.495 0.140 0.845 !       0.68 eA-3
Q161 0.081 0.984 0.550 !       0.68 eA-3
Q162 0.477 0.268 0.530 !       0.68 eA-3
Q163 0.514 0.134 0.939 !       0.67 eA-3
Q164 0.008 0.647 0.013 !       0.66 eA-3
Q165 0.751 0.469 0.749 !       0.66 eA-3
Q166 0.027 0.581 0.828 !       0.65 eA-3
Q167 0.206 0.952 0.813 !       0.65 eA-3
Q168 0.902 0.283 0.468 !       0.65 eA-3
Q169 0.440 0.574 0.558 !       0.65 eA-3
C170 0.077 0.589 0.923 !       0.64 eA-3
Q171 0.505 0.878 0.152 !       0.64 eA-3
Q172 0.387 0.819 0.061 !       0.64 eA-3
C173 0.993 0.609 0.861 !       0.64 eA-3
Q174 0.050 0.180 0.482 !       0.64 eA-3
Q175 0.418 0.885 0.831 !       0.63 eA-3
Q176 0.280 0.523 0.001 !       0.63 eA-3
Q177 0.857 0.514 0.011 !       0.61 eA-3
Q178 0.962 0.544 0.094 !       0.61 eA-3
C179 0.933 0.539 0.001 !       0.61 eA-3
C180 1.000 0.504 0.890 !       0.60 eA-3
C181 0.263 0.518 0.821 !       0.60 eA-3
Q182 0.596 0.276 0.608 !       0.60 eA-3
Q183 0.468 0.708 0.408 !       0.60 eA-3
Q184 0.450 0.472 0.465 !       0.60 eA-3
C185 0.095 0.620 0.049 !       0.59 eA-3
C186 0.135 0.446-0.001 !       0.59 eA-3
Q187 0.380 0.965 0.864 !       0.59 eA-3
C188 0.272 1.002 0.808 !       0.59 eA-3
Q189 0.994 0.751 0.595 !       0.59 eA-3
Q190 0.440 0.548 0.545 !       0.58 eA-3
Q191 0.226 0.521 0.018 !       0.58 eA-3
Q192 0.571 0.808 0.127 !       0.58 eA-3
Q193 0.820 0.512 0.784 !       0.58 eA-3
Q194 0.981 0.010 0.496 !       0.58 eA-3
C195 0.647 0.815 0.110 !       0.58 eA-3
Q196 0.858 0.139 0.580 !       0.58 eA-3
Q197 0.596 0.398 0.676 !       0.58 eA-3
Q198 0.155 0.453 0.814 !       0.58 eA-3
Q199 0.585 0.007 0.062 !       0.58 eA-3
;
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.709(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11050
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+9.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                10714
_reflns_number_total             11050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00148f2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715717--7715720.cif.
;
_cod_database_code               7715718
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              66585
_shelx_fab_checksum              23822