A cyclic tetranuclear Ni2Gd2 complex bridged by amino acidato ligands, with an S = 9 ground state, derived from ferromagnetic spin-coupling between nickel(ii) and gadolinium(iii) ions
Igarashi, Satoshi; Kawaguchi, Shin-ichi; Yukawa, Yasuhiko; Tuna, Floriana; Winpenny, Richard E. P.; Dalton Transactions  (2009) 3140–3142; doi:10.1039/b823366g

data_7001113
_publ_section_title
;
 A cyclic tetranuclear Ni2Gd2 complex bridged by amino acidato ligands,
 with an S = 9 ground state, derived from ferromagnetic spin-coupling
 between nickel(ii) and gadolinium(iii) ions
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3140
_journal_page_last               3142
_journal_paper_doi               10.1039/b823366g
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H44 Gd2 N14 Ni2 O26, 4(H2 O)'
_chemical_formula_sum            'C28 H52 Gd2 N14 Ni2 O30'
_chemical_formula_weight         1496.69
_chemical_name_common            (Gd2Ni2(pro)4(NO3)6(MeCN)4).4(H2O)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.493(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1979(3)
_cell_length_b                   18.8871(5)
_cell_length_c                   15.4161(5)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     2928.61(15)
_computing_cell_refinement       'RAPID-AUTO Ver. 1.06'
_computing_data_collection       'RAPID-AUTO Ver. 1.06'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9765
_diffrn_measured_fraction_theta_max 0.9765
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27717
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.51
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 7289 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     703
_refine_ls_number_reflns         15892
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0338
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                13934
_reflns_number_total             15892
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b823366g.txt
_cod_data_source_block           '[Gd2Ni2(pro)4(NO3)6(MeCN)4].4(H2O)'
_cod_original_cell_volume        2928.6(2)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C28 H52 Gd2 N14 Ni2 O30 '
_cod_database_code               7001113