Reversible structural transformation induced switchable single-molecule magnet behavior in lanthanide metal-organic frameworks.
Wang, Mengmeng; Meng, Xixi; Song, Fen; He, Yanfei; Shi, Wei; Gao, Hongling; Tang, Jinkui; Peng, Cheng; Chemical communications (Cambridge, England) 54 (2018) 10183–10186; doi:10.1039/c8cc06058d

data_7122139
_publ_section_title
;
 Reversible structural transformation induced switchable single-molecule
 magnet behavior in lanthanide metal-organic frameworks.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10183
_journal_page_last               10186
_journal_paper_doi               10.1039/c8cc06058d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C28 H21 Dy O12, 3(C3 H7 N O)'
_chemical_formula_sum            'C37 H42 Dy N3 O15'
_chemical_formula_weight         931.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2022t0
_audit_creation_date             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.355(4)
_cell_angle_beta                 76.826(4)
_cell_angle_gamma                72.112(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4019(5)
_cell_length_b                   13.8627(6)
_cell_length_c                   16.5461(8)
_cell_measurement_reflns_used    7942
_cell_measurement_temperature    130.25(10)
_cell_measurement_theta_max      28.8940
_cell_measurement_theta_min      3.1440
_cell_volume                     1998.15(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      130.25(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000  120.0000 25

  2 omega    5.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000   30.0000 38

  3 omega   -4.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   77.0000   60.0000 88

  4 omega  -19.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000 -120.0000 25

  5 omega   -1.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   19.0000  -90.0000 59

  6 omega  -49.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -77.0000  150.0000 92

  7 omega  -12.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   77.0000  -90.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0315444000
_diffrn_orient_matrix_UB_12      -0.0433814000
_diffrn_orient_matrix_UB_13      -0.0255726000
_diffrn_orient_matrix_UB_21      0.0110454000
_diffrn_orient_matrix_UB_22      0.0315436000
_diffrn_orient_matrix_UB_23      -0.0353623000
_diffrn_orient_matrix_UB_31      0.0739539000
_diffrn_orient_matrix_UB_32      -0.0037598000
_diffrn_orient_matrix_UB_33      0.0058467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14804
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                6352
_reflns_number_total             7039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc06058d2.cif
_cod_data_source_block           Ln-MOF2
_cod_depositor_comments
'Adding full bibliography for 7122138--7122139.cif.'
_cod_original_cell_volume        1998.15(16)
_cod_database_code               7122139
_chemical_oxdiff_formula         C1H1O1N1DY1
_chemical_oxdiff_usercomment     5-27-3
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O22(H22A)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C34(H34), C31(H31), C35(H35), C32(H32), C24(H24),
 C53(H53), C6(H6), C25(H25), C3(H3), C7(H7), C11(H11), C10(H10), C48(H48),
 C4(H4), C13(H13), C14(H14), C43(H43)
3.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C50(H50A,H50B,H50C), C45(H45A,H45B,H45C), C51(H51A,H51B,
 H51C), C46(H46A,H46B,H46C), C56(H56A,H56B,H56C)
3.d Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'