An intense luminescent Dy(iii) single-ion magnet with the acylpyrazolonate ligand showing two slow magnetic relaxation processes
Li, Xi-Li; Li, Junfeng; Zhu, Cancan; Han, Bing; Liu, Yingfan; Yin, Zhigang; Li, Fengcai; Liu, Cai-Ming; New Journal of Chemistry 42 (2018) 16992–; doi:10.1039/C8NJ03345E

data_7057746
_publ_section_title
;
 An intense luminescent Dy(iii) single-ion magnet with the
 acylpyrazolonate ligand showing two slow magnetic relaxation processes
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16992
_journal_paper_doi               10.1039/C8NJ03345E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C36 H37 Dy N6 O8, 0.375(C4 H8 O2)'
_chemical_formula_sum            'C37.5 H40 Dy N6 O8.75'
_chemical_formula_weight         877.25
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-15 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.901(2)
_cell_angle_beta                 110.024(3)
_cell_angle_gamma                118.127(4)
_cell_formula_units_Z            4
_cell_length_a                   14.9512(6)
_cell_length_b                   15.6918(5)
_cell_length_c                   19.4924(6)
_cell_measurement_reflns_used    16548
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3142
_cell_measurement_theta_min      3.0947
_cell_volume                     3663.1(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.748
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         14380
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11633
_reflns_number_total             14380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03345e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7057746.cif.'
_cod_original_formula_sum        'C37.50 H40 Dy N6 O8.75'
_cod_database_code               7057746
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              88915
_shelx_hkl_checksum              91176