Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices.
Aragones, Albert C.; Aravena, Daniel; Valverde-Muñoz, Francisco J; Real, Jose Antonio; Sanz, Fausto; Díez-Pérez, Ismael; Ruiz, Eliseo; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.6b11166

data_4125617
_publ_section_title
;
 Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule
 Devices.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.6b11166
_journal_year                    2017
_chemical_formula_sum            'C24 H16 Co N10 Se2'
_chemical_formula_weight         661.32
_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                81.292(7)
_cell_angle_beta                 72.583(6)
_cell_angle_gamma                76.509(7)
_cell_formula_units_Z            1
_cell_length_a                   8.0891(5)
_cell_length_b                   8.6468(8)
_cell_length_c                   9.3489(6)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.4840
_cell_measurement_theta_min      3.9760
_cell_volume                     604.36(8)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.860
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0501P)^2^+0.8943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2368
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b11166_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4125617