Ferromagnetic Coupling in the Three-Dimensional Malonato-Bridged Gadolinium(III) Complex [Gd2(mal)3(H2O)6] (H2mal = Malonic Acid)
María Hernández-Molina; Catalina Ruiz-Pérez; Trinidad López; Francesc Lloret; Miguel Julve; Inorganic Chemistry 42 (2003) 5456–5458; doi:10.1021/ic034175w

data_4314154
_publ_section_title
;
 Ferromagnetic Coupling in the Three-Dimensional Malonato-Bridged
 Gadolinium(III) Complex [Gd2(mal)3(H2O)6] (H2mal = Malonic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5456
_journal_page_last               5458
_journal_paper_doi               10.1021/ic034175w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H18 Gd2 O18'
_chemical_formula_weight         728.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 92.925(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1064(10)
_cell_length_b                   12.2524(10)
_cell_length_c                   13.6098(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1849.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2800
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    7.201
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00160(11)
_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   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+1.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                2389
_reflns_number_total             2637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034175wsi20030217_060705.cif
_cod_data_source_block           acta
_cod_database_code               4314154