A photochromic metallacycle with highly anisotropic Dy-F magnetic units.
El Beyrouti, Nour; Houard, Felix; Cordier, Marie; Trzop, Elzbieta; Rigaut, Stéphane; Le Guennic, Boris; Bernot, Kevin; Norel, Lucie; Chemical communications (Cambridge, England) 59 (2023) 5265–5268; doi:10.1039/d3cc01037f

data_7131464
_publ_section_title
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 A photochromic metallacycle with highly anisotropic Dy-F magnetic units.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5265
_journal_page_last               5268
_journal_paper_doi               10.1039/d3cc01037f
_journal_volume                  59
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C162 H94 B4 F62 N22 S4 Y2'
_chemical_formula_sum            'C162 H94 B4 F62 N22 S4 Y2'
_chemical_formula_weight         3875.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                85.238(2)
_cell_angle_beta                 66.519(2)
_cell_angle_gamma                68.042(2)
_cell_formula_units_Z            1
_cell_length_a                   16.4627(9)
_cell_length_b                   16.8932(10)
_cell_length_c                   17.7103(10)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.8205
_cell_measurement_theta_min      2.2760
_cell_measurement_wavelength     0.710730
_cell_volume                     4177.2(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54463
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         18685
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+8.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10206
_reflns_number_total             18685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc01037f2.cif
_cod_data_source_block           NB212
_cod_depositor_comments
'Adding full bibliography for 7131461--7131464.cif.'
_cod_database_code               7131464
_shelx_res_checksum              3078
_shelx_hkl_checksum              42153
_shelx_fab_checksum              86312