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_7719841
_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'
_chemical_formula_moiety         'C34 H41 N6 O9 Y, C2 H3 N'
_chemical_formula_sum            'C36 H44 N7 O9 Y'
_chemical_formula_weight         807.69
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4815(12)
_cell_length_b                   7.6027(6)
_cell_length_c                   38.132(3)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5382
_cell_measurement_theta_min      2.5825
_cell_measurement_wavelength     0.71073
_cell_volume                     3604.6(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0615245
_diffrn_orient_matrix_UB_12      -0.0066156
_diffrn_orient_matrix_UB_13      0.0150789
_diffrn_orient_matrix_UB_21      0.0293569
_diffrn_orient_matrix_UB_22      -0.1124905
_diffrn_orient_matrix_UB_23      0.0104876
_diffrn_orient_matrix_UB_31      0.0426758
_diffrn_orient_matrix_UB_32      0.0678452
_diffrn_orient_matrix_UB_33      0.0188594
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            36474
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.145
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.768
_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
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+7.5255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                7562
_reflns_number_total             8275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt02008e2.cif
_cod_data_source_block           NH193
_cod_depositor_comments
'Adding full bibliography for 7719841--7719843.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719841
_shelx_res_checksum              44352
_shelx_hkl_checksum              76700