Designing Ligands to Isolate ZnLn and Zn2Ln Complexes: Field-Induced Single-Ion Magnet Behavior of the ZnDy, Zn2Dy, and Zn2Er Analogues.
Fondo, Matilde; Corredoira-Vázquez, Julio; García-Deibe, Ana M; Sanmartín-Matalobos, Jesús; Herrera, Juan Manuel; Colacio, Enrique; Inorganic chemistry 56 (2017) 5646–5656; doi:10.1021/acs.inorgchem.7b00165

data_4345887
_publ_section_title
;
 Designing Ligands to Isolate ZnLn and Zn2Ln Complexes: Field-Induced
 Single-Ion Magnet Behavior of the ZnDy, Zn2Dy, and Zn2Er Analogues.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5646
_journal_page_last               5656
_journal_paper_doi               10.1021/acs.inorgchem.7b00165
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C34 H38 Br3 Dy N6 O17 Zn2, C2 H3 N'
_chemical_formula_sum            'C36 H41 Br3 Dy N7 O17 Zn2'
_chemical_formula_weight         1376.73
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2322(18)
_cell_length_b                   11.7843(8)
_cell_length_c                   20.9683(17)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.68
_cell_volume                     4654.2(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2004 (Burla, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.081
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  0.3494
_exptl_absorpt_correction_T_min  0.2317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       needle
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.655
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0310
_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^)+4.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7571
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00165_si_006.cif
_cod_data_source_block           Zn2Dy&#x00B7;CH3CN
_cod_database_code               4345887
_shelxl_version_number           2013-4
_shelx_res_checksum              43455
_shelx_hkl_checksum              6815