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_7131462
_publ_section_title
;
 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         'C66 H41 B2 Dy F25 N11'
_chemical_formula_sum            'C66 H41 B2 Dy F25 N11'
_chemical_formula_weight         1647.22
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-01-31 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8820(9)
_cell_length_b                   22.3642(8)
_cell_length_c                   16.6012(7)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.8015
_cell_measurement_theta_min      2.1962
_cell_measurement_wavelength     0.710730
_cell_volume                     6636.7(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. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0510277
_diffrn_orient_matrix_UB_12      0.0138496
_diffrn_orient_matrix_UB_13      -0.0229113
_diffrn_orient_matrix_UB_21      -0.0177500
_diffrn_orient_matrix_UB_22      -0.0180558
_diffrn_orient_matrix_UB_23      -0.0488772
_diffrn_orient_matrix_UB_31      -0.0266869
_diffrn_orient_matrix_UB_32      0.0384908
_diffrn_orient_matrix_UB_33      -0.0146842
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44638
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       stick
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         15034
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0329P)^2^+0.3635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                10255
_reflns_number_total             15034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc01037f2.cif
_cod_data_source_block           NB155
_cod_depositor_comments
'Adding full bibliography for 7131461--7131464.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131462
_shelx_res_checksum              74089
_shelx_hkl_checksum              11597