Gadolinium and Neodymium Citrates: Evidence for Weak Ferromagnetic Exchange between Gadolinium(III) Cations
Ricardo Baggio; Rafael Calvo; María Teresa Garland; Octavio Peña; Mireille Perec; Alberto Rizzi; Inorganic Chemistry 44 (2005) 8979–8987; doi:10.1021/ic0510056

data_4310076
_publ_section_title
;
Gadolinium and Neodymium Citrates: Evidence for Weak Ferromagnetic
Exchange between Gadolinium(III) Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8979
_journal_page_last               8987
_journal_paper_doi               10.1021/ic0510056
_journal_volume                  44
_journal_year                    2005
_chemical_formula_iupac          '[Gd 3+, C6 H5 O7 3-, 2(H2 O)]. H2 O)'
_chemical_formula_moiety         '(C6 H9 Gd O9), (H2 O)'
_chemical_formula_sum            'C6 H11 Gd O10'
_chemical_formula_weight         400.40
_chemical_name_common            'gadolinium citrate, hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.170(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1448(8)
_cell_length_b                   9.6536(12)
_cell_length_c                   16.946(2)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.40
_cell_volume                     1004.5(2)
_computing_cell_refinement       'SAINT-NT V6.02a (Bruker, 2000)'
_computing_data_collection       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT V6.02a (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC(Sheldrick,1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8192
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.650
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 1996)  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.036
_refine_diff_density_min         -3.009
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.627
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                1887
_reflns_number_total             2262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0510056si20050620_065056.cif
_cod_data_source_block           Gd_Citr
_cod_database_code               4310076