Predictable self-assembled [2 ? 2] Ln(III)4 square grids (Ln = Dy,Tb)-SMM behaviour in a new lanthanide cluster motif
Muhammad Usman Anwar; Laurence Kenneth Thompson; Louise Nicole Dawe; Fatemah Habib; Muralee Murugesu; Chem.Commun. 48 (2012) 4576–; doi:10.1039/c2cc17546k

data_7107621
_publ_section_title
;
 Predictable self-assembled [2 ? 2] Ln(III)4 square grids (Ln = Dy,Tb)-SMM
 behaviour in a new lanthanide cluster motif
;
_journal_name_full               Chem.Commun.
_journal_page_first              4576
_journal_paper_doi               10.1039/c2cc17546k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C60 H59 N36 O5 Tb4, C2 H3 N, N O3, 2(H2 O)'
_chemical_formula_sum            'C62 H66 N38 O10 Tb4'
_chemical_formula_weight         2139.15
_chemical_name_systematic
;
?
;
_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                 128.219(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.275(3)
_cell_length_b                   20.969(4)
_cell_length_c                   26.506(5)
_cell_measurement_reflns_used    23327
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      1.4
_cell_volume                     7543(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97: Acta Cryst.2008, A64, 112-122'
_computing_structure_solution    'SHELXS-97: Acta Cryst.2008, A64, 112-122'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            97349
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'T. Higashi, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.045
_refine_diff_density_min         -2.944
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         15622
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1029P)^2^+39.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                14814
_reflns_number_total             15622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17546k.txt
_cod_data_source_block           3
_cod_database_code               7107621