data_2005233
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             1928
_journal_page_last              1930
_publ_section_title
;
Cyanoferrocene: a Two-Dimensional Network Generated by Short C---H...N
Hydrogen Bonds
;
_chemical_formula_iupac        '[Fe (C5 H5)(C6 H4 N1)]'
_chemical_formula_moiety        'C11 H9 Fe N'
_chemical_formula_sum          'C11 H9 Fe N'
_chemical_formula_weight        211.04
_symmetry_cell_setting          orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        'x+1/2, -y+1/2, -z'
        '-x, y+1/2, -z+1/2'
        '-x+1/2, -y, z+1/2'
_symmetry_space_group_name_H-M  'P 21 21 21'
_cell_length_a                  7.6314(6)
_cell_length_b                  10.452(2)
_cell_length_c                  11.229(1)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    895.7(2)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.565
_exptl_crystal_density_meas     'not measured'
_cell_measurement_temperature   294(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1     1       .23818(6)
                        .11232(5)
                                .70318(5)
                                        .0352(2)
N1      1       .2133(5)
                        .3543(4)
                                .9854(4)
                                        .065(1)
C1      1       .1758(6)
                        .3141(4)
                                .8952(4)
                                        .048(1)
Cg1     .       .0880(6)
                        .2223(5)
                                .6843(4)
                                        .
Cg2     .       .3882(7)
                        .0000(5)
                                .7235(5)
                                        .
C11     1       .1260(5)
                        .2658(4)
                                .7809(4)
                                        .0426(9)
C12     1       -.0046(6)
                        .1681(5)
                                .7579(5)
                                        .047(1)
C13     1       -.0054(6)
                        .1455(5)
                                .6328(4)
                                        .055(1)
C14     1       .1212(7)
                        .2294(5)
                                .5799(4)
                                        .055(1)
C15     1       .2028(6)
                        .3027(4)
                                .6698(4)
                                        .048(1)
C21     1       .4076(7)
                        .0332(5)
                                .8230(4)
                                        .055(1)
C22     1       .2888(6)
                        -.0581(4)
                                .7842(4)
                                        .053(1)
C23     1       .3097(7)
                        -.0695(5)
                                .6611(5)
                                        .056(1)
C24     1       .4371(7)
                        .0148(5)
                                .6238(5)
                                        .060(1)
C25     1       .4980(7)
                        .0794(5)
                                .7253(6)
                                        .066(2)
H12     1       -0.0748 .1279   .8143   .056
H13     1       -0.0755 .0868   .5927   .066
H14     1       .1458   .2348   .4989   .066
H15     1       .2902   .3635   .6588   .057
H21     1       .4239   .0589   .9015   .066
H22     1       .21     -0.1032 .8313   .064
H23     1       .2475   -0.1251 .6122   .068
H24     1       .4756   .0266   .546    .071
H25     1       .5841   .1424   .7265   .08