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_1547981
_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 Co N4 O6 P2'
_chemical_formula_sum            'C16 H20 Co N4 O6 P2'
_chemical_formula_weight         485.23
_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                 102.2860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3780(13)
_cell_length_b                   9.0590(4)
_cell_length_c                   16.5517(7)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.38
_cell_volume                     3864.6(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.580
_diffrn_source_type              'kappa APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.996
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.108
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0506P)^2^+12.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms13646-s3.cif
_cod_data_source_block           Co(Pyipa)2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1547981