A Molecular Metal Ferromagnet from the Organic Donor Bis(ethylenedithio)tetraselenafulvalene and Bimetallic Oxalate Complexes
Antonio Alberola; Eugenio Coronado; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Journal of the American Chemical Society 125 (2003) 10774–10775; doi:10.1021/ja035772k

data_4114137
_publ_section_title
;
 A Molecular Metal Ferromagnet from the Organic Donor
 Bis(ethylenedithio)tetraselenafulvalene and Bimetallic Oxalate Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10774
_journal_page_last               10775
_journal_paper_doi               10.1021/ja035772k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C12.33 H8.67 Cl0.67 Cr0.33 Mn0.33 O4 S4 Se4'
_chemical_formula_weight         724.22
_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                91.71(3)
_cell_angle_beta                 92.90(3)
_cell_angle_gamma                90.04(3)
_cell_formula_units_Z            2
_cell_length_a                   4.356(2)
_cell_length_b                   11.575(3)
_cell_length_c                   20.090(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1011.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measured_fraction_theta_max 0.687
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3022
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    8.142
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_F_000             685
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+11.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.3193
_reflns_number_gt                997
_reflns_number_total             2005
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ja035772ksi20030424_013048.cif
_cod_data_source_block           '[Se4S4C10H8]3[MnCr(C2O4)3].CH2Cl2(2)'
_cod_database_code               4114137