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_7048291
_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         'C31 H30 Eu N5 O14 Zn, C H4 O'
_chemical_formula_sum            'C32 H34 Eu N5 O15 Zn'
_chemical_formula_weight         945.97
_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-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                 95.284(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.2386(11)
_cell_length_c                   23.4534(15)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.62
_cell_volume                     3521.2(4)
_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'
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_computing_structure_solution    'XT-2014 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            117630
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.148
_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_preparation       'Magnetic properties'
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'Re-crystallisation from solvent: Methanol/diethylether'
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_refine_diff_density_min         -2.201
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_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 (  P21/c) 
 But the molecule was chiral and chiral molecules are 
 incompatible with an inversion centre
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+3.6259P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                20113
_reflns_number_total             21475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03679a2.cif
_cod_data_source_block           mo_I06VB53_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__computing_data_collection' replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7048290--7048295.cif.
;
_cod_database_code               7048291
_shelxl_version_number           2012-9
_shelx_res_checksum              36782