A Trinuclear Gadolinium Complex: Structure and Magnetic Properties
Jean-Pierre Costes; Françoise Dahan; Franck Nicodème; Inorganic Chemistry 40 (2001) 5285–5287; doi:10.1021/ic0103704

data_4320306
_publ_contact_author
;
        Dr Jean-Pierre Costes
        Laboratoire de Chimie de Coordination du CNRS
        205 Route de Narbonne
        31077 Toulouse Cedex 4
        France
;
_publ_contact_author_email       costes@lcctoul.lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333152'
_publ_section_title
;
 A Trinuclear Gadolinium Complex: Structure and Magnetic Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5285
_journal_page_last               5287
_journal_paper_doi               10.1021/ic0103704
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H39 Gd3 N4 O31'
_chemical_formula_weight         1351.34
_chemical_name_common
;
[Tri-(3-methoxysalicylaldehydato)-di-m3-hydroxo-tetraaquo-1kO,2kO,3k2O=20
-di-(h2-nitrato)-trigadolinium(3+)]dinitrato-tetrahydrate.
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2260(11)
_cell_length_b                   17.8750(12)
_cell_length_c                   19.1095(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      12.0
_cell_volume                     4176.2(6)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9778
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        -1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.816
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Oranged-yellow
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      2.14
_exptl_crystal_density_method    flottation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                6789
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103704.cif
_cod_data_source_block           (Gd3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0245P)^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^)+(0.0245P)^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               4320306