Use of Calix[4]arenes in the Redox Chemistry of Lanthanides: the Reduction of Dinitrogen by a Calix[4]arene-Samarium Complex
Geoffroy Guillemot; Barbara Castellano; Thierry Prangé; Euro Solari; Carlo Floriani; Inorganic Chemistry 46 (2007) 5152–5154; doi:10.1021/ic700787d

data_4308317
_publ_section_title
;
Use of Calix[4]arenes in the Redox Chemistry of Lanthanides: the
Reduction of Dinitrogen by a Calix[4]arene-Samarium Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5152
_journal_page_last               5154
_journal_paper_doi               10.1021/ic700787d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C174 H238 N2 Na O21 Sm3'
_chemical_formula_weight         3167.70
_chemical_name_systematic
;
  ?
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                103.26(10)
_cell_angle_beta                 103.37(10)
_cell_angle_gamma                114.44(10)
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_cell_length_b                   20.3400(4)
_cell_length_c                   25.8840(4)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.094
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3322
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         18112
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          13.797
_refine_ls_shift/su_mean         0.190
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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