Photochromic macrocyclic complexes of yttrium(III) undergoing merocyanine to spiropyran isomerization as models for single-molecule magnet switch candidates.
El Beyrouti, Nour; Hamon, Nadège; Caussin, Louis; Fréroux, Yoann; Dallon, Marie; Roisnel, Thierry; Le Guennic, Boris; Rigaut, Stéphane; Tripier, Raphaël; Norel, Lucie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17196–17203; doi:10.1039/d5dt02008e

data_7719843
_publ_section_title
;
 Photochromic macrocyclic complexes of yttrium(III) undergoing merocyanine
 to spiropyran isomerization as models for single-molecule magnet switch
 candidates.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17196
_journal_page_last               17203
_journal_paper_doi               10.1039/d5dt02008e
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
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_chemical_formula_sum            'C34 H40 N7 O11 Y'
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_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.413(4)
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_cell_angle_gamma                76.662(4)
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_cell_measurement_temperature    150(2)
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_cell_volume                     2220.6(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2021)'
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_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
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_diffrn_orient_matrix_UB_33      -0.0299897
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_diffrn_source_current           1.00
_diffrn_source_power             1500.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.370
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.454
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0595
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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^)+(0.0565P)^2^+4.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                8709
_reflns_number_total             10132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt02008e2.cif
_cod_data_source_block           NB150_2
_cod_depositor_comments
'Adding full bibliography for 7719841--7719843.cif.'
_cod_database_code               7719843
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