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_7043899
_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         'C16 H22 Dy N7 O9, H2 O'
_chemical_formula_sum            'C16 H24 Dy N7 O10'
_chemical_formula_weight         636.92
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.892(4)
_cell_length_b                   24.650(9)
_cell_length_c                   9.988(3)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      2.63
_cell_volume                     2671.6(16)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.964
_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  0.1345
_diffrn_reflns_av_unetI/netI     0.1912
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14073
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.699
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2015/2 (Bruker, 2015) was used for absorption correction. R(int) was 0.1077 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.6405. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.828
_refine_diff_density_min         -2.797
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0968
_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^)+(0.0768P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2699
_reflns_number_total             5461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02382k2.cif
_cod_data_source_block           xb0043
_cod_original_cell_volume        2671.7(16)
_cod_database_code               7043899
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52111