An Experimental and Theoretical Study of the Magnetic Relaxation in Heterometallic Coordination Polymers Based on 6-methyl-2-oxonicotinate and Lanthanide(III) Ions with Square Antriprismatic Environment
Razquin-Bobillo, Laura; Pajuelo-Corral, Oier; Zabala-Lekuona, Andoni; Rodríguez Diéguez, Antonio; Cepeda, Javier; Dalton Transactions  (2022) –; doi:10.1039/D2DT02401B

data_7711389
_publ_section_title
;
 An Experimental and Theoretical Study of the Magnetic Relaxation in
 Heterometallic Coordination Polymers Based on 6-methyl-2-oxonicotinate
 and Lanthanide(III) Ions with Square Antriprismatic Environment
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02401B
_journal_year                    2022
_chemical_formula_moiety         'C28 H30 Dy N4 Na O15, 8(H2 O)'
_chemical_formula_sum            'C28 H46 Dy N4 Na O23'
_chemical_formula_weight         992.18
_chemical_name_systematic
'Poly{[bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO'')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO,kO':kO',kO'')triaquasodium(I)dysprosium(III)] octahydrate}'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7386(8)
_cell_length_b                   22.8598(10)
_cell_length_c                   18.0928(7)
_cell_measurement_reflns_used    278149
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      35.521
_cell_measurement_theta_min      1.782
_cell_volume                     7750.2(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      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            278149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    none
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             4024
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+6.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9177
_reflns_number_total             10013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02401b2.cif
_cod_data_source_block           Compound1Dy
_cod_database_code               7711389
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49483
_shelx_hkl_checksum              81262