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_4311404
_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            'C32.3 H22.24 Cl2 Mn O12 Rh S20.24'
_chemical_formula_weight         1479.99
_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                88.510(6)
_cell_angle_beta                 85.137(4)
_cell_angle_gamma                119.617(5)
_cell_formula_units_Z            1
_cell_length_a                   9.3480(11)
_cell_length_b                   9.4030(14)
_cell_length_c                   16.947(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1286.4(4)
_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 0.835
_diffrn_measured_fraction_theta_max 0.835
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1555
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5050
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.548
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.13(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   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2207
_refine_ls_R_factor_gt           0.1134
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.3274
_reflns_number_gt                1368
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049424asi20040504_052127_2.cif
_cod_data_source_block
'[BEDT-TTF]2.53[MnRh(ox)3].CH2Cl2(2):inorganic_sub-system'
_cod_original_formula_sum        'C32.30 H22.24 Cl2 Mn O12 Rh S20.24'
_cod_database_code               4311404