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_4345765
_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
'C33 H38 Br3 Dy N5 O12 Zn, N O3, 1.25 C H4 O, 0.25 O'
_chemical_formula_sum            'C34.25 H43 Br3 Dy N6 O16.5 Zn'
_chemical_formula_weight         1270.34
_chemical_name_systematic
;
 ?
;
_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                 97.725(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8136(6)
_cell_length_b                   15.4254(9)
_cell_length_c                   27.1409(15)
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.31
_cell_volume                     4486.1(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR 2004 (Burla, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.1266
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            76705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.522
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       needle
_exptl_crystal_F_000             2494
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0480P)^2^+22.7379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6847
_reflns_number_total             11104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00165_si_003.cif
_cod_data_source_block           ZnDy
_cod_depositor_comments
'Adding full bibliography for 4345764--4345765.cif.'
_cod_original_formula_sum        'C34.25 H43 Br3 Dy N6 O16.50 Zn'
_cod_database_code               4345765
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.866
_exptl_absorpt_special_details
;
 Additional spherical absorption correction applied with mu*r =  0.1500
 Lambda/2 correction factor = 0.00150
;
_shelxl_version_number           2013-4
_shelx_res_checksum              2541
_shelx_hkl_checksum              82085