Structural and magnetic studies of original tetranuclear Co(II)-Ln(III) complexes (Ln(III) = Gd, Tb, Y).
Costes, Jean-Pierre; Vendier, Laure; Wernsdorfer, Wolfgang; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1700–1706; doi:10.1039/c0dt01253j

data_7014890
_publ_section_title
;
 Structural and magnetic studies of original tetranuclear
 Co(II)-Ln(III) complexes (Ln(III) = Gd, Tb, Y).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1700
_journal_page_last               1706
_journal_paper_doi               10.1039/c0dt01253j
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H30 Co2 N4 O26 Y2, C3 H6 O'
_chemical_formula_sum            'C35 H36 Co2 N4 O27 Y2'
_chemical_formula_weight         1240.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.514(3)
_cell_angle_beta                 66.084(5)
_cell_angle_gamma                62.621(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9150(9)
_cell_length_b                   11.0980(10)
_cell_length_c                   12.7920(7)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.2242
_cell_measurement_theta_min      2.9125
_cell_measurement_wavelength     0.71073
_cell_volume                     1245.36(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_orient_matrix_UB_11      0.0343301886
_diffrn_orient_matrix_UB_12      0.0042946889
_diffrn_orient_matrix_UB_13      -0.0609509657
_diffrn_orient_matrix_UB_21      0.0305002885
_diffrn_orient_matrix_UB_22      -0.0724224727
_diffrn_orient_matrix_UB_23      0.005075372
_diffrn_orient_matrix_UB_31      -0.0627195794
_diffrn_orient_matrix_UB_32      0.001546571
_diffrn_orient_matrix_UB_33      -0.0064877176
_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  0.0264
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8991
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.051
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.13
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                3251
_reflns_number_total             4545
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0DT01253J.TXT
_cod_data_source_block           complex(3)
_cod_database_code               7014890