Interchange between coordinated and lattice solvents generates the highest energy barrier within nine-coordinated DyIII single molecule magnets
Sun, Lin; Zhang, Sheng; Jiang, Zhijie; Yang, Qi; Chen, Sanping; Zhang, Yiquan; Wang, Wenyuan; Wei, Qing; Xie, Gang; Dalton Trans.  (2017) –; doi:10.1039/C7DT02382K

data_7043898
_publ_section_title
;
 Interchange between coordinated and lattice solvents generates the
 highest energy barrier within nine-coordinated DyIII single molecule
 magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02382K
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 Dy N7 O9, C2 H6 O'
_chemical_formula_sum            'C14 H20 Dy N7 O10'
_chemical_formula_weight         608.87
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.525(5)
_cell_angle_beta                 92.108(4)
_cell_angle_gamma                104.345(5)
_cell_formula_units_Z            2
_cell_length_a                   7.653(2)
_cell_length_b                   10.785(3)
_cell_length_c                   13.375(4)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.45
_cell_measurement_theta_min      24.38
_cell_volume                     1068.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5693
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.125
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2015/2 (Bruker,2015) was used for absorption correction. R(int) was 0.0921 before and 0.0353 after correction. The Ratio of minimum to maximum transmission is 0.7043. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.2353
_exptl_crystal_size_mid          0.1911
_exptl_crystal_size_min          0.1316
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3559
_reflns_number_total             4096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02382k2.cif
_cod_data_source_block           xb0465_0m
_cod_database_code               7043898
_shelxl_version_number           2014/6
_shelx_res_checksum              26154