Enhancement of magnetic relaxation properties with 3d diamagnetic cations in [Zn<sup>II</sup>Ln<sup>III</sup>] and [Ni<sup>II</sup>Ln<sup>III</sup>], Ln<sup>III</sup> = Kramers lanthanides.
Mayans, Júlia; Saez, Queralt; Font-Bardia, Mercè; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 48 (2019) 641–652; doi:10.1039/c8dt03679a

data_7048295
_publ_section_title
;
 Enhancement of magnetic relaxation properties with 3d diamagnetic cations
 in [Zn<sup>II</sup>Ln<sup>III</sup>] and
 [Ni<sup>II</sup>Ln<sup>III</sup>], Ln<sup>III</sup> = Kramers
 lanthanides.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              641
_journal_page_last               652
_journal_paper_doi               10.1039/c8dt03679a
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C31 H30 Eu N5 O14 Zn), C H4 O'
_chemical_formula_sum            'C63 H64 Eu2 N10 O29 Zn2'
_chemical_formula_weight         1859.90
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.496(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2091(14)
_cell_length_b                   16.418(3)
_cell_length_c                   23.140(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.48
_cell_volume                     3482.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31197
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.943
_diffrn_reflns_theta_min         2.160
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.731
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+36.4508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1900
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                9693
_reflns_number_total             12529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03679a2.cif
_cod_data_source_block           mo_I06WB3B_0m_ba
_cod_depositor_comments
'Adding full bibliography for 7048290--7048295.cif.'
_cod_original_cell_volume        3482.6(9)
_cod_database_code               7048295
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20767