Observation of field-induced single-ion magnet behavior in a mononuclear DyIII complex by co-crystallization of a square-planar CuII complex
Li, Xi-Li; Li, Junfeng; Wang, Ailing; Liu, Cai-Ming; Cui, Minghui; Zhang, Yi-Quan; Inorganica Chimica Acta 510 (2020) 119718–; doi:10.1016/j.ica.2020.119718

data_1564293
_publ_section_title
;
 Observation of field-induced single-ion magnet behavior in a mononuclear
 DyIII complex by co-crystallization of a square-planar CuII complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119718
_journal_paper_doi               10.1016/j.ica.2020.119718
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C15 H7 Dy F18 O8,C10 H14 Cu O4'
_chemical_formula_sum            'C25 H21 Cu Dy F18 O12'
_chemical_formula_weight         1081.46
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.796(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4905(5)
_cell_length_b                   19.9973(7)
_cell_length_c                   16.5143(8)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.314
_cell_measurement_theta_min      3.256
_cell_volume                     3830.0(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)'
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_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25684
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         3.276
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.5
_exptl_transmission_factor_min   0.4
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0604P)^2^+2.0187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5190
_reflns_number_total             6799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564293
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.5
_shelx_estimated_absorpt_t_max   0.6
_shelx_res_checksum              97506
_shelx_hkl_checksum              55417