Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers.
Xiong, Jin; Ding, Hai-Yan; Meng, Yin-Shan; Gao, Chen; Zhang, Xue-Jing; Meng, Zhao-Sha; Zhang, Yi-Quan; Shi, Wei; Wang, Bing-Wu; Gao, Song; Chemical science 8 (2017) 1288–1294; doi:10.1039/c6sc03621j

data_1544239
_publ_section_title
;
 Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet
 exhibiting the record thermal relaxation barrier of magnetization among
 lanthanide-only dimers.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1288
_journal_page_last               1294
_journal_paper_doi               10.1039/c6sc03621j
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C64 H102 Gd2 O8'
_chemical_formula_weight         1313.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-24 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3419(3)
_cell_length_b                   15.68151(18)
_cell_length_c                   20.7720(3)
_cell_measurement_reflns_used    39277
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.2640
_cell_measurement_theta_min      3.3310
_cell_volume                     6300.36(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108795
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.1586
_exptl_crystal_size_mid          0.1242
_exptl_crystal_size_min          0.0918
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+8.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                6070
_reflns_number_total             7513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc03621j2.cif
_cod_data_source_block           gd2
_cod_depositor_comments
;Adding full bibliography for 1544237--1544239.cif.

 Adding full bibliography for 1544237--1544239.cif.
;
_cod_original_cell_volume        6300.37(14)
_cod_database_code               1544239