Building 1D lanthanide chains and non-symmetrical [Ln2] "triple-decker" clusters using salen-type ligands: magnetic cooling and relaxation phenomena.
Canaj, Angelos B.; Siczek, Milosz; Otręba, Marta; Lis, Tadeusz; Lorusso, Giulia; Evangelisti, Marco; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18591–18602; doi:10.1039/c6dt02932a

data_7041035
_publ_section_title
;
 Building 1D lanthanide chains and non-symmetrical [Ln2]
 &quot;triple-decker&quot; clusters using salen-type ligands: magnetic
 cooling and relaxation phenomena.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18591
_journal_page_last               18602
_journal_paper_doi               10.1039/c6dt02932a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C25.25 H22.75 Gd N4.25 O3.25'
_chemical_formula_sum            'C25.25 H22.75 Gd N4.25 O3.25'
_chemical_formula_weight         594.98
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   7.560(3)
_cell_length_c                   26.153(5)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.95
_cell_volume                     4426(3)
_computing_cell_refinement       'CrysAlisPRO, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPRO, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPRO, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2038
_diffrn_reflns_av_unetI/netI     0.2686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.847
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.179
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2338
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02932a2.cif
_cod_data_source_block           at2855a
_cod_depositor_comments
'Adding full bibliography for 7041030--7041035.cif.'
_cod_database_code               7041035
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              11087