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_1564292
_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 [+ H2O]'
_chemical_formula_sum            'C15 H7 Dy F18 O8'
_chemical_formula_weight         819.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.054(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4010(16)
_cell_length_b                   19.267(2)
_cell_length_c                   16.0855(12)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.11
_cell_volume                     6631.5(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.962
_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  0.0911
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12139
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.422
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0465
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4621
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        6631.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564292
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.622
_shelx_res_checksum              11613
_shelx_hkl_checksum              15401
_shelx_fab_checksum              83951