Synthesis, structure and magnetic properties of the first Mn(II)-Gd(III) heteronuclear complex.
Wu, Bin; Dalton transactions (Cambridge, England : 2003)  (2006) 5113–5114; doi:10.1039/b612019a

data_7007865
_publ_section_title
;
 Synthesis, structure and magnetic properties of the first
 Mn(II)-Gd(III) heteronuclear complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5113
_journal_page_last               5114
_journal_paper_doi               10.1039/b612019a
_journal_year                    2006
_chemical_formula_moiety         'C68 H76 Gd2 Mn3 N4 O24'
_chemical_formula_sum            'C68 H76 Gd2 Mn3 N4 O24'
_chemical_formula_weight         1812.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.571(4)
_cell_angle_beta                 73.894(4)
_cell_angle_gamma                76.674(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8620(8)
_cell_length_b                   13.4683(8)
_cell_length_c                   14.3179(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1957.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10235
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.215
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             907
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+1.4054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                4936
_reflns_number_total             6604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612019a.txt
_cod_data_source_block           gd2mn3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007865