New polypyridine ligands functionalized with redox-active Fe(II) organometallic fragments.
Paul, Frédéric; Goeb, Sébastien; Justaud, Frédéric; Argouarch, Gilles; Toupet, Loic; Ziessel, Raymond F.; Lapinte, Claude; Inorganic chemistry 46 (2007) 9036–9038; doi:10.1021/ic7014379

data_4339010
_publ_section_title
;
 New polypyridine ligands functionalized with redox-active Fe(II)
 organometallic fragments.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9036
_journal_page_last               9038
_journal_paper_doi               10.1021/ic7014379
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C92 H89.5 Fe2 N3 O0.25 P4'
_chemical_formula_weight         1476.75
_chemical_name_systematic
;
  ?
;
_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                113.0540(10)
_cell_angle_beta                 103.3030(10)
_cell_angle_gamma                99.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6625(3)
_cell_length_b                   17.6927(3)
_cell_length_c                   19.0511(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4245.70(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19418
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1553
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0034(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         19418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1606P)^2^+1.5739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2704
_reflns_number_gt                12012
_reflns_number_total             19418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014379-file001.cif
_cod_data_source_block           fp526
_cod_original_cell_volume        4245.69(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92 H89.50 Fe2 N3 O0.25 P4'
_cod_database_code               4339010