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_7048290
_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-97
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1253(11)
_cell_length_b                   15.5700(8)
_cell_length_c                   22.0836(12)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.62
_cell_volume                     6493.4(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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98906
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         2.016
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             3488
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/diethylether'
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
 Upon completion of the refinement, PLATON (spek, 1991) was 
 used to verify the correctness of the structure and a new 
 space group was suggested (C2/c) But the molecule was 
 chiral and chiral molecules are incompatible with an inversion centre, 
;
_refine_ls_abs_structure_Flack   0.134(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         19717
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+4.4447P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                16410
_reflns_number_total             19717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03679a2.cif
_cod_data_source_block           mo_i06vb42_0m_ba
_cod_depositor_comments
'Adding full bibliography for 7048290--7048295.cif.'
_cod_database_code               7048290