A photochromic trinuclear dysprosium(iii) single-molecule magnet with two distinct relaxation processes
Rogacz, Katarzyna; Magott, Michał; Baś, Sebastian; Foltyn, Magdalena; Rams, Michał; Pinkowicz, Dawid; RSC Advances 14 (2024) 14515–14522; doi:10.1039/D4RA01645A

data_7248578
_publ_section_title
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 A photochromic trinuclear dysprosium(iii) single-molecule magnet with two
 distinct relaxation processes
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_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              14515
_journal_page_last               14522
_journal_paper_doi               10.1039/D4RA01645A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C205 H287 Dy3 F12 N4 O9 S4'
_chemical_formula_weight         3795.11
_chemical_properties_physical
'Air-sensitive,Moisture-sensitive,Light-sensitive,undergoes desolvation'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3029(5)
_cell_length_b                   24.7870(9)
_cell_length_c                   55.5667(17)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.9300
_cell_measurement_theta_min      2.1866
_cell_volume                     19608.6(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            117098
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7948
_exptl_crystal_preparation       'Magnetic properties,photochromic'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         34050
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17895
_reflns_number_total             34050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01645a2.cif
_cod_data_source_block           DP_IW011_4_DyBHT3dtepy_100
_cod_depositor_comments
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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 
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_cod_database_code               7248578
_shelx_res_checksum              99621