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_4345764
_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 H37 Br3 Er N6 O17 Zn2, 1.5 O'
_chemical_formula_sum            'C34 H38 Br3 Er N6 O18.5 Zn2'
_chemical_formula_weight         1364.43
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.349(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.100(2)
_cell_length_b                   11.9328(9)
_cell_length_c                   20.623(2)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.28
_cell_volume                     4612.1(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0682
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.086
_exptl_absorpt_coefficient_mu    5.512
_exptl_absorpt_correction_T_max  0.5702
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       plate
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0201P)^2^+24.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6444
_reflns_number_total             8441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00165_si_007.cif
_cod_data_source_block           Zn2Er
_cod_depositor_comments
'Adding full bibliography for 4345764--4345765.cif.'
_cod_original_cell_volume        4611.9(7)
_cod_original_formula_sum        'C34 H38 Br3 Er N6 O18.50 Zn2'
_cod_database_code               4345764
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              15479
_shelx_hkl_checksum              7919