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_7048292
_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         'C30 H26 Eu N5 Ni O13'
_chemical_formula_sum            'C30 H26 Eu N5 Ni O13'
_chemical_formula_weight         875.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.059(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0980(10)
_cell_length_b                   15.5383(7)
_cell_length_c                   22.0389(11)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.40
_cell_volume                     6458.5(6)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'XT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40759
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.160
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       needle
_exptl_crystal_F_000             3488
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/diethylether'
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0376P)^2^+4.1374P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11578
_reflns_number_total             13171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03679a2.cif
_cod_data_source_block           mo_I06VB152_0m_b
_cod_depositor_comments
'Adding full bibliography for 7048290--7048295.cif.'
_cod_database_code               7048292
_shelxl_version_number           2012-9
_shelx_res_checksum              82247