Encapsulation of a [Dy(OH2)8](3+) cation: magneto-optical and theoretical studies of a caged, emissive SMM.
Al Hareri, M.; Gavey, E. L.; Regier, J.; Ras Ali, Z.; Carlos, L. D.; Ferreira, R. A. S.; Pilkington, M.; Chemical communications (Cambridge, England) 52 (2016) 11335–11338; doi:10.1039/c6cc03578g

data_7124677
_publ_section_title
;
 Encapsulation of a [Dy(OH2)8](3+) cation: magneto-optical and theoretical
 studies of a caged, emissive SMM.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11335
_journal_page_last               11338
_journal_paper_doi               10.1039/c6cc03578g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '3(C14 H20 O5), Dy H16 O8, 3(Cl O4)'
_chemical_formula_sum            'C42 H76 Cl3 Dy O35'
_chemical_formula_weight         1409.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   calc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-22 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.940(10)
_cell_angle_beta                 85.741(10)
_cell_angle_gamma                86.594(11)
_cell_formula_units_Z            2
_cell_length_a                   12.741(3)
_cell_length_b                   13.235(4)
_cell_length_c                   17.923(4)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.30
_cell_volume                     3008.6(13)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80643
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.509
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+28.6356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13382
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03578g2.cif
_cod_data_source_block           EG5124_0m
_cod_original_cell_volume        3008.7(13)
_cod_database_code               7124677
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.5714
_shelx_estimated_absorpt_t_max   0.7465
_shelx_res_checksum              83734
_shelx_hkl_checksum              16908