Slow magnetic relaxation in carbonato-bridged dinuclear lanthanide(III) complexes with 2,3-quinoxalinediolate ligands
Julia Vallejo; Joan Cano; Isabel Castro; Miguel Julve; Francesc Lloret; Oscar Fabelo; Laura Canadillas-Delgado; Emilio Pardo; Chem.Commun. 48 (2012) 7726–; doi:10.1039/c2cc33674j

data_7108088
_publ_section_title
;
 Slow magnetic relaxation in carbonato-bridged dinuclear lanthanide(III)
 complexes with 2,3-quinoxalinediolate ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              7726
_journal_paper_doi               10.1039/c2cc33674j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C292 H485 Gd8 K8 N72 O104'
_chemical_formula_weight         8239.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.572(7)
_cell_length_b                   16.084(3)
_cell_length_c                   36.841(7)
_cell_measurement_temperature    100(2)
_cell_volume                     19885(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'mxcube (Gabadinho & McSweeney, 2010'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HUBER ADSC Q210r CCD detector'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73790
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            97404
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.15
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1857
_refine_ls_number_reflns         25216
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1346P)^2^+632.9435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3684
_refine_ls_wR_factor_ref         0.3746
_reflns_number_gt                21778
_reflns_number_total             25216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33674j.txt
_cod_data_source_block           Compound_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108088