Manipulating On/Off Single-Molecule Magnet Behavior in a Dy(III)-Based Photochromic Complex.
Ma, Yu-Juan; Hu, Ji-Xiang; Han, Song-De; Pan, Jie; Li, Jin-Hua; Wang, Guo-Ming; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13461

data_4134033
_publ_section_title
;
 Manipulating On/Off Single-Molecule Magnet Behavior in a Dy(III)-Based
 Photochromic Complex.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13461
_journal_year                    2020
_chemical_formula_sum            'C50 H91 Dy3 N12 O59 P14'
_chemical_formula_weight         2725.42
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                72.460(2)
_cell_angle_beta                 68.689(2)
_cell_angle_gamma                65.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0427(3)
_cell_length_b                   17.6771(4)
_cell_length_c                   20.2137(5)
_cell_measurement_reflns_used    4120
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.33
_cell_volume                     4491.25(19)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39968
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    2.838
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       plate
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.554
_refine_diff_density_min         -3.774
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         20432
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0768P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13030
_reflns_number_total             20432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13461_si_002.cif
_cod_data_source_block           QDU-1a(Dy)
_cod_database_code               4134033
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              3372
_shelx_hkl_checksum              70316