Implementing magnetic properties on demand with a dynamic lanthanoid-organic framework.
Gómez-Muñoz, Iván; Hu, Ziqi; Vitórica-Yrezábal, Iñigo J; Coronado, Eugenio; Mínguez Espallargas, Guillermo; Chemical science 16 (2025) 2879–2885; doi:10.1039/d4sc07042a

data_1574045
_publ_section_title
;
 Implementing magnetic properties on demand with a dynamic
 lanthanoid-organic framework.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2879
_journal_page_last               2885
_journal_paper_doi               10.1039/d4sc07042a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C27 H15 La O6, 0.4[H2O]'
_chemical_formula_sum            'C27 H15.8 La O6.4'
_chemical_formula_weight         581.51
_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_primary     dual
_audit_creation_date             2024-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.673(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1008(4)
_cell_length_b                   27.7464(8)
_cell_length_c                   7.8237(2)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      25.9650
_cell_measurement_theta_min      3.0910
_cell_volume                     2621.44(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 40.84a (release 31-07-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -40.00  57.00   1.00   30.00    --  -14.97  38.00 150.00   97
  2  \w    -88.00  58.00   1.00   30.00    --  -14.97   0.00  30.00  146
  3  \w    -80.00 -12.00   1.00   30.00    --  -14.97 137.00-108.07   68
  4  \w    -79.00 -11.00   1.00   30.00    --  -14.97 135.00   1.62   68
  5  \w    -20.00  32.00   1.00   30.00    --  -14.97  57.00  60.00   52
  6  \w    -42.00  46.00   1.00   30.00    --   15.90 -77.00-150.00   88
  7  \w    -13.00  42.00   1.00   30.00    --   15.90  77.00  90.00   55
  8  \w      4.00  42.00   1.00   30.00    --   15.90  77.00 150.00   38
  9  \w     -5.00  78.00   1.00   30.00    --   15.90  57.00 -90.00   83
 10  \w     -3.00  85.00   1.00   30.00    --   15.90  57.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113321000
_diffrn_orient_matrix_UB_12      0.0134270000
_diffrn_orient_matrix_UB_13      0.0761928000
_diffrn_orient_matrix_UB_21      0.0005292000
_diffrn_orient_matrix_UB_22      -0.0216142000
_diffrn_orient_matrix_UB_23      0.0485749000
_diffrn_orient_matrix_UB_31      0.0576340000
_diffrn_orient_matrix_UB_32      -0.0024762000
_diffrn_orient_matrix_UB_33      -0.0095062000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.117
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.556
_refine_diff_density_min         -5.339
_refine_diff_density_rms         0.303
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     484
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2867
_refine_ls_wR_factor_ref         0.3031
_reflns_Friedel_coverage         0.199
_reflns_Friedel_fraction_full    0.207
_reflns_Friedel_fraction_max     0.196
_reflns_number_gt                4374
_reflns_number_total             7879
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 1.5202\% 
around [-0.73 -0.10 0.68] (reciprocal) or [-0.39 -0.01 0.92] (direct)
;
_cod_data_source_file            d4sc07042a2.cif
_cod_data_source_block           sx867_twin1_hklf4_pl
_cod_original_formula_sum        'C27 H15.80 La O6.40'
_cod_database_code               1574045
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16(0.021) H18(0.023) H11(0.029) H19(0.022) H26(0.033) H4(0.031)
 H7(0.028) H9(0.027) H3(0.032) H6(0.035) H13(0.025) H15(0.021) H23(0.028)
 H22(0.025) H25(0.033)
 Fixed X: H16(0.399651) H18(0.317808) H11(0.354489) H19(0.265728)
 H26(0.314367) H4(-0.053253) H7(-0.024564) H9(0.136992) H3(-0.192626)
 H6(0.110492) H13(0.158655) H15(0.335726) H23(0.37122) H22(0.328964)
 H25(0.352696)
 Fixed Y: H16(0.397619) H18(0.269056) H11(0.458017) H19(0.306149) H26(0.49756)
 H4(0.361942) H7(0.336075) H9(0.349093) H3(0.325253) H6(0.377593) H13(0.455134)
 H15(0.435942) H23(0.620337) H22(0.542999) H25(0.573916)
 Fixed Z: H16(0.28844) H18(0.483472) H11(0.816457) H19(0.733589) H26(1.33679)
 H4(0.919102) H7(1.504644) H9(0.854698) H3(1.047656) H6(1.37428) H13(1.212826)
 H15(0.531711) H23(0.947777) H22(0.848055) H25(1.433549)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              3674
_shelx_hkl_checksum              70299
_shelx_fab_checksum              34638
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.867
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2