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_7715720
_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
'C50 H66 Dy2 N8 O24 Zn2, C54 H72 Dy2 N6 O22 Zn2, 4 (C H Cl3), 2 (C H4 O)'
_chemical_formula_sum            'C110 H150 Cl12 Dy4 N14 O48 Zn4'
_chemical_formula_weight         3773.31
_chemical_name_systematic        Compound1
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.4610(7)
_cell_length_b                   11.6306(4)
_cell_length_c                   26.5609(9)
_cell_measurement_reflns_used    164959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.759
_cell_measurement_theta_min      2.336
_cell_volume                     6879.5(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            164959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_min         2.336
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.151
_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            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    none
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             3760
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_platon_squeeze_details
;
TITL shelx     P 2/c        R = 0.12
CELL   22.4610   11.6306   26.5609     90.00     97.49     90.00
SPGR P2/c
C101 0.444 0.657 0.298 !      23.26 eA-3
C102 0.038 0.413 0.304 !      22.77 eA-3
C103 0.527 0.652 0.399 !      19.35 eA-3
C104 1.000 0.641 0.247 !      17.90 eA-3
C105 0.513 0.460 0.319 !      17.80 eA-3
C106 0.079 0.075 0.750 !      14.96 eA-3
C107 0.018 0.898 0.335 !      13.67 eA-3
C108 0.994 0.118 0.278 !      11.53 eA-3
C109 0.476 0.566 0.346 !       8.53 eA-3
C110 0.064 0.113 0.626 !       7.36 eA-3
C111 0.961 0.994 0.302 !       5.59 eA-3
C112 0.029 0.899 0.164 !       5.23 eA-3
C113 1.000 1.000 0.000 !       4.98 eA-3
C114 0.013 0.910 0.024 !       4.57 eA-3
C115 0.985 0.478 0.268 !       4.34 eA-3
Q116 0.463 0.093 0.570 !       3.16 eA-3
Q117 0.515 0.953 0.455 !       2.45 eA-3
C118 1.000 0.406 0.255 !       1.92 eA-3
C119 0.485 0.608 0.309 !       1.90 eA-3
C120 1.000 0.734 0.753 !       1.80 eA-3
C121 0.990 0.203 0.228 !       1.73 eA-3
Q122 0.711 0.297 0.682 !       1.70 eA-3
C123 0.018 0.562 0.266 !       1.67 eA-3
C124 0.967 0.499 0.218 !       1.65 eA-3
Q125 0.968 0.478 0.162 !       1.63 eA-3
C126 0.478 0.650 0.252 !       1.56 eA-3
C127 0.532 0.375 0.324 !       1.55 eA-3
Q128 0.052 0.432 0.265 !       1.55 eA-3
C129 0.502 0.639 0.158 !       1.55 eA-3
C130 0.561 0.570 0.812 !       1.54 eA-3
C131 0.484 0.521 0.844 !       1.52 eA-3
C132 0.500 0.469 0.699 !       1.52 eA-3
C133 0.993 0.917 0.297 !       1.49 eA-3
C134 1.000 0.813 0.747 !       1.48 eA-3
C135 0.959 0.919 0.279 !       1.46 eA-3
C136 0.030 0.331 0.307 !       1.40 eA-3
C137 1.000 0.047 0.250 !       1.36 eA-3
Q138 0.516 0.559 0.404 !       1.36 eA-3
C139 0.032 0.049 0.759 !       1.35 eA-3
C140 1.001 0.955 0.695 !       1.35 eA-3
C141 0.033 1.007 0.787 !       1.33 eA-3
C142 0.036 0.787 0.751 !       1.32 eA-3
C143 1.001 0.018 0.681 !       1.29 eA-3
C144 0.977 0.395 0.161 !       1.27 eA-3
C145 0.461 0.590 0.706 !       1.26 eA-3
C146 0.015 0.158 0.737 !       1.26 eA-3
Q147 0.733 0.349 0.320 !       1.25 eA-3
C148 0.006 0.098 0.762 !       1.22 eA-3
C149 0.976 0.717 0.725 !       1.20 eA-3
C150 0.970 0.301 0.715 !       1.19 eA-3
C151 0.959 0.829 0.180 !       1.19 eA-3
C152 0.508 0.707 0.124 !       1.19 eA-3
Q153 0.979 0.858 0.571 !       1.17 eA-3
C154 0.021 0.743 0.246 !       1.17 eA-3
Q155 0.985 0.014 0.842 !       1.17 eA-3
C156 0.525 0.464 0.736 !       1.16 eA-3
Q157 0.475 0.284 0.248 !       1.16 eA-3
Q158 0.446 0.448 0.868 !       1.16 eA-3
Q159 0.539 0.268 0.879 !       1.15 eA-3
Q160 0.948 0.578 0.194 !       1.14 eA-3
C161 0.986 0.656 0.758 !       1.14 eA-3
C162 0.052 0.364 0.276 !       1.13 eA-3
Q163 0.256 0.417 0.158 !       1.13 eA-3
C164 0.983 0.687 0.791 !       1.10 eA-3
Q165 0.335 0.606 0.886 !       1.09 eA-3
C166 0.009 0.008 0.220 !       1.09 eA-3
C167 0.424 0.736 0.280 !       1.09 eA-3
Q168 0.945 0.537 0.242 !       1.09 eA-3
C169 0.945 0.067 0.229 !       1.08 eA-3
C170 0.523 0.481 0.280 !       1.07 eA-3
C171 0.008 0.784 0.288 !       1.07 eA-3
Q172 0.571 0.379 0.907 !       1.06 eA-3
Q173 0.506 0.706 0.768 !       1.06 eA-3
Q174 0.052 1.001 0.164 !       1.05 eA-3
C175 0.541 0.535 0.303 !       1.05 eA-3
Q176 0.567 0.701 0.394 !       1.05 eA-3
Q177 0.919 0.437 0.201 !       1.04 eA-3
C178 0.936 0.112 0.719 !       1.04 eA-3
Q179 0.451 0.917 0.209 !       1.04 eA-3
Q180 0.069 0.206 0.283 !       1.04 eA-3
C181 0.025 0.617 0.734 !       1.04 eA-3
Q182 0.523 0.875 0.457 !       1.04 eA-3
C183 0.970 0.469 0.297 !       1.04 eA-3
Q184 0.992 0.622 0.414 !       1.03 eA-3
Q185 0.955 0.611 0.794 !       1.03 eA-3
Q186 0.532 0.517 0.375 !       1.03 eA-3
C187 0.530 0.220 0.787 !       1.03 eA-3
C188 0.013 0.919 0.378 !       1.02 eA-3
C189 0.500 0.750 0.256 !       1.02 eA-3
Q190 0.944 0.065 0.321 !       1.02 eA-3
Q191 0.522 0.778 0.778 !       0.99 eA-3
Q192 0.907 0.943 0.362 !       0.98 eA-3
Q193 0.013 0.535 0.348 !       0.98 eA-3
C194 0.516 0.300 0.600 !       0.98 eA-3
C195 0.508 0.342 0.317 !       0.98 eA-3
C196 0.008 0.303 0.711 !       0.97 eA-3
C197 0.954 0.141 0.231 !       0.97 eA-3
Q198 0.562 0.414 0.278 !       0.95 eA-3
C199 0.407 0.281 0.805 !       0.95 eA-3
;
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         17844
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+33.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16076
_reflns_number_total             17844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00148f2.cif
_cod_data_source_block           Compound1
_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_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7715720
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              1793
_shelx_fab_checksum              99293