Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes
Chaur, Manuel N.; Aparicio-Anglès, Xavier; Mercado, Brandon Q.; Elliott, Bevan; Rodríguez-Fortea, Antonio; Clotet, Anna; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.; Echegoyen, Luis; The Journal of Physical Chemistry C 114 (2010) 13003–; doi:10.1021/jp104352d

data_1502711
_publ_section_title
;
 Structural and Electrochemical Property Correlations of Metallic Nitride
 Endohedral Metallofullerenes
;
_journal_issue                   30
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13003
_journal_paper_doi               10.1021/jp104352d
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C86 N Gd3, C36 H44 Ni, 2(C6 H6)'
_chemical_formula_sum            'C134 H56 Gd3 N5 Ni'
_chemical_formula_weight         2266.30
_chemical_name_common            Gd3N@C86.NiOEP.2benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2056(8)
_cell_length_b                   15.4634(5)
_cell_length_c                   19.9594(6)
_cell_measurement_reflns_used    18184
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      39.47
_cell_measurement_theta_min      2.04
_cell_volume                     7771.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78484
_diffrn_reflns_theta_full        39.47
_diffrn_reflns_theta_max         39.47
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.177
_refine_diff_density_min         -3.155
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         18179
_refine_ls_number_restraints     1083
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+26.7539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                15037
_reflns_number_total             18179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp104352d_si_002.cif
_cod_data_source_block           bqm06
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1502711