Tetranuclear [Co-Gd]2 Complexes: Aiming at a Better Understanding of the 3d-Gd Magnetic Interaction
Verónica Gómez; Laure Vendier; Montserrat Corbella; Jean- Pierre Costes; Inorganic Chemistry 51 (2012) 6396–6404; doi:10.1021/ic300711h

data_4329389
_publ_section_title
;
 Tetranuclear [Co-Gd]2 Complexes: Aiming at a Better Understanding of the
 3d-Gd Magnetic Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6396
_journal_page_last               6404
_journal_paper_doi               10.1021/ic300711h
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H19 Co N2 O4, C5 H12 N'
_chemical_formula_sum            'C24 H31 Co N3 O4'
_chemical_formula_weight         484.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.273(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4005(10)
_cell_length_b                   9.2090(7)
_cell_length_c                   23.2616(18)
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.1226
_cell_measurement_theta_min      2.8284
_cell_measurement_wavelength     0.71073
_cell_volume                     2192.2(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0174500365
_diffrn_orient_matrix_UB_12      -0.0016316731
_diffrn_orient_matrix_UB_13      0.0310030261
_diffrn_orient_matrix_UB_21      0.0225909538
_diffrn_orient_matrix_UB_22      0.0728780152
_diffrn_orient_matrix_UB_23      -0.0000938383
_diffrn_orient_matrix_UB_31      -0.0634902682
_diffrn_orient_matrix_UB_32      0.0255289012
_diffrn_orient_matrix_UB_33      0.0024572464
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15716
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
        (compiled May 29 2008,13:12:44)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.889
_refine_diff_density_min         -4.703
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1857
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+130.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4127
_refine_ls_wR_factor_ref         0.4285
_reflns_number_gt                3315
_reflns_number_total             4480
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300711h_si_002_1.cif
_cod_data_source_block           complex_3
_cod_database_code               4329389