Incommensurate Nature of the Multilayered Molecular Ferromagnetic Metals Based on Bis(ethylenedithio)tetrathiafulvalene and Bimetallic Oxalate Complexes
Eugenio Coronado; José R. Galán-Mascarós; Carlos J. Gómez-García; Eugenia Martínez-Ferrero; Sander van Smaalen; Inorganic Chemistry 43 (2004) 4808–4810; doi:10.1021/ic049424a

data_4311403
_publ_section_title
;
 Incommensurate Nature of the Multilayered Molecular Ferromagnetic Metals
 Based on Bis(ethylenedithio)tetrathiafulvalene and Bimetallic Oxalate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4808
_journal_page_last               4810
_journal_paper_doi               10.1021/ic049424a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12.8 H8.8 Cl0.8 Mn0.4 O4.8 Rh0.4 S8'
_chemical_formula_weight         587.38
_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                88.715(5)
_cell_angle_beta                 84.201(5)
_cell_angle_gamma                67.230(5)
_cell_formula_units_Z            1
_cell_length_a                   5.1330(5)
_cell_length_b                   6.3870(6)
_cell_length_c                   16.938(3)
_cell_measurement_temperature    293(2)
_cell_volume                     509.32(12)
_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 0.400
_diffrn_measured_fraction_theta_max 0.400
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            981
_diffrn_reflns_theta_full        22.93
_diffrn_reflns_theta_max         22.93
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.553
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             294
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.04(4)
_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   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+1.1722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                379
_reflns_number_total             560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049424asi20040504_052127_1.cif
_cod_data_source_block
'[BEDT-TTF]2.53[MnRh(ox)3].CH2Cl2(2):organic_sub-system'
_cod_original_cell_volume        509.32(11)
_cod_original_formula_sum        'C12.80 H8.80 Cl0.80 Mn0.40 O4.80 Rh0.40 S8'
_cod_database_code               4311403