Magnetically Isolated CuIIGdIII Pairs in the Series [Cu(acacen)Gd(pta)3], [Cu(acacen)Gd(hfa)3], [Cu(salen)Gd(pta)3], and [Cu(salen)Gd(hfa)3], [acacen =N,N'-Ethylenebis(acetylacetoniminate(-)), salen =N,N'-Ethylenebis(salicylideniminate(-)), hfa = 1,1,1,5,5,5-Hexafluoropentane-2,4-dionate(-), pta = 1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dionate(-)]
M. Ryazanov; V. Nikiforov; F. Lloret; M. Julve; N. Kuzmina; A. Gleizes; Inorganic Chemistry 41 (2002) 1816–1823; doi:10.1021/ic0110777

data_4317807
_publ_section_title
;
 Magnetically Isolated CuIIGdIII Pairs in the Series [Cu(acacen)Gd(pta)3],
 [Cu(acacen)Gd(hfa)3], [Cu(salen)Gd(pta)3], and [Cu(salen)Gd(hfa)3],
 [acacen =N,N'-Ethylenebis(acetylacetoniminate(-)), salen
 =N,N'-Ethylenebis(salicylideniminate(-)), hfa =
 1,1,1,5,5,5-Hexafluoropentane-2,4-dionate(-), pta =
 1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dionate(-)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.1021/ic0110777
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40 H44 Cu F9 Gd N2 O8'
_chemical_formula_weight         1072.56
_chemical_name_common            '[Cu(salen)Gd(pta)3]'
_chemical_name_systematic
;
  [N,N'-ethylenebis(salicylideniminato)copper(II)]tris(5,5-dimethyl-1,1 
,1-trifluoro-2,4-hexanedionato)gadolinium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.671(14)
_cell_angle_beta                 100.588(13)
_cell_angle_gamma                103.684(12)
_cell_formula_units_Z            2
_cell_length_a                   9.8616(10)
_cell_length_b                   12.1976(13)
_cell_length_c                   18.419(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.0
_cell_volume                     2112.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  IPDS
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17111
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.152
_exptl_crystal_colour            light_purple
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.336
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                5756
_reflns_number_total             6286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110777_1.cif
_cod_data_source_block           cusgdp(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317807