Engineering the magnetic coupling and anisotropy at the molecule-magnetic surface interface in molecular spintronic devices
Victoria E. Campbell; Monica Tonelli; Irene Cimatti; Jean-Baptiste Moussy; Ludovic Tortech; Yannick J. Dappe; Eric Riviere; Regis Guillot; Sophie Delprat; Richard Mattana; Pierre Seneor; Philippe Ohresser; Fadi Choueikani; Edwige Otero; Florian Koprowiak; Vijay Gopal Chilkuri; Nicolas Suaud; Nathalie Guihery; Anouk Galtayries; Frederic Miserque; Marie-Anne Arrio; Philippe Sainctavit; Talal Mallah; Nature Communications 7 (2016) 13646–; doi:10.1038/ncomms13646

data_1547980
_publ_section_title
;
 Engineering the magnetic coupling and anisotropy at the molecule-magnetic
 surface interface in molecular spintronic devices
;
_journal_name_full               'Nature Communications'
_journal_page_first              13646
_journal_paper_doi               10.1038/ncomms13646
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         'C16 H20 N4 Ni O6 P2'
_chemical_formula_sum            'C16 H20 N4 Ni O6 P2'
_chemical_formula_weight         484.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9071(8)
_cell_length_b                   9.1614(3)
_cell_length_c                   16.4713(4)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.36
_cell_volume                     3838.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+21.1390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                4321
_reflns_number_total             5540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms13646-s2.cif
_cod_data_source_block           Ni(Pyipa)2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1547980