Dramatic impact of the lattice solvent on the dynamic magnetic relaxation of dinuclear dysprosium single-molecule magnets
Zhang, Wan-Ying; Zhang, Yi-Quan; Jiang, Shang-Da; Sun, Wen-Bin; Li, Hong-Feng; Wang, Bing-Wu; Chen, Peng; Yan, Peng-Fei; Gao, Song; Inorganic Chemistry Frontiers 5 (2018) 1575–; doi:10.1039/C8QI00266E

data_4349863
_publ_section_title
;
 Dramatic impact of the lattice solvent on the dynamic magnetic relaxation
 of dinuclear dysprosium single-molecule magnets
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1575
_journal_paper_doi               10.1039/C8QI00266E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C76 H62 Gd2 O14, 4(C H Cl3)'
_chemical_formula_sum            'C80 H66 Cl12 Gd2 O14'
_chemical_formula_weight         1991.22
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.86
_cell_angle_beta                 91.29
_cell_angle_gamma                108.64
_cell_formula_units_Z            1
_cell_length_a                   11.765
_cell_length_b                   13.856
_cell_length_c                   14.010
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      3.0304
_cell_volume                     2098.903
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details
;
  1 omega  -28.00   38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000 -180.0000 66

  2 omega  -39.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  -30.0000 74

  3 omega   -3.00   41.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540   57.0000  -30.0000 44

  4 omega  -49.00   -3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000   60.0000 46

  5 omega  -47.00   42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -38.0000   90.0000 89

  6 omega  -25.00   14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   60.0000 39

  7 omega  -14.00   23.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 37
;
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      0.0397660000
_diffrn_orient_matrix_UB_12      0.0482502000
_diffrn_orient_matrix_UB_13      -0.0064899000
_diffrn_orient_matrix_UB_21      -0.0052000000
_diffrn_orient_matrix_UB_22      -0.0220125000
_diffrn_orient_matrix_UB_23      -0.0513765000
_diffrn_orient_matrix_UB_31      -0.0498246000
_diffrn_orient_matrix_UB_32      0.0169838000
_diffrn_orient_matrix_UB_33      -0.0066269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16631
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.209
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.6580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7679
_reflns_number_total             9287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00266e2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        2098.7
_cod_database_code               4349863
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.795
_reflns_odcompleteness_completeness 98.70
_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
2.a Ternary CH refined with riding coordinates:
 C40(H40), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C31(H31), C3(H3), C13(H13), C19(H19), C24(H24), C9(H9), C28(H28),
 C25(H25), C20(H20), C5(H5), C12(H12), C38(H38), C26(H26), C27(H27), C21(H21),
 C11(H11), C4(H4), C23(H23), C10(H10), C22(H22), C34(H34), C37(H37), C35(H35),
 C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'