#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104512.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104512 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'C24 H18 Fe N12' _chemical_formula_sum 'C24 H18 Fe N12' _chemical_formula_weight 530.35 _chemical_name_systematic ; bis(bis(2-pyridyl)amine)-bis(dicyanamide)-iron(ii) ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 94.744(11) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.6495(14) _cell_length_b 13.614(2) _cell_length_c 21.747(3) _cell_measurement_temperature 293(2) _cell_volume 2552.1(7) _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_density_diffrn 1.38 _exptl_crystal_F_000 1088 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block TAWFIH _[local]_cod_cif_authors_sg_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '1/2-x, 1/2-y, -z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe1 Fe 0.0 0.64092 0.25 1 N1 N 0.1652 0.6372 0.1778 1 N2 N -0.1176 0.5314 0.1901 1 N3 N -0.1348 0.7500 0.1986 1 N4 N -0.0326 0.6012 0.0984 1 H1 H -0.0722 0.6251 0.0591 1 N5 N -0.2659 0.8783 0.1364 1 N6 N -0.3846 0.8763 0.0324 1 C1 C -0.2152 0.4680 0.2142 1 H2 H -0.2032 0.4582 0.2565 1 C2 C -0.3295 0.4178 0.1822 1 H3 H -0.3934 0.3748 0.2012 1 C3 C -0.3455 0.4331 0.1184 1 H4 H -0.4225 0.4010 0.0948 1 C4 C -0.2486 0.4940 0.0914 1 H5 H -0.2596 0.5042 0.0493 1 C5 C -0.1316 0.5416 0.1286 1 C6 C 0.1155 0.6300 0.1178 1 C7 C 0.2158 0.6522 0.0721 1 H6 H 0.1792 0.6508 0.0310 1 C8 C 0.3656 0.6776 0.0876 1 H7 H 0.4312 0.6925 0.0575 1 C9 C 0.4172 0.6812 0.1495 1 H8 H 0.5196 0.6972 0.1618 1 C10 C 0.3152 0.6609 0.1918 1 H9 H 0.3512 0.6634 0.2332 1 C11 C -0.1969 0.8064 0.1662 1 C12 C -0.3242 0.8720 0.0805 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N1 2.2092 . . yes Fe1 N2 2.1761 . . yes Fe1 N3 2.1444 . . yes Fe1 N1 2.2092 . 2_555 yes Fe1 N2 2.1761 . 2_555 yes Fe1 N3 2.1444 . 2_555 yes N1 C6 1.3432 . . yes N1 C10 1.3471 . . yes N2 C1 1.3437 . . yes N2 C5 1.3401 . . yes N3 C11 1.1454 . . yes N4 C5 1.3842 . . yes N4 C6 1.3723 . . yes N5 C11 1.2924 . . yes N5 C12 1.2799 . . yes N6 C12 1.1314 . . yes N4 H1 0.9500 . . no C1 C2 1.3472 . . no C2 C3 1.3985 . . no C3 C4 1.3476 . . no C4 C5 1.4011 . . no C6 C7 1.4051 . . no C7 C8 1.3564 . . no C8 C9 1.3836 . . no C9 C10 1.3547 . . no C1 H2 0.9300 . . no C2 H3 0.9300 . . no C3 H4 0.9200 . . no C4 H5 0.9200 . . no C7 H6 0.9200 . . no C8 H7 0.9200 . . no C9 H8 0.9300 . . no C10 H9 0.9300 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Fe1 N2 81.76 . . . yes N1 Fe1 N3 90.07 . . . yes N1 Fe1 N1 177.37 . . 2_555 yes N1 Fe1 N2 96.43 . . 2_555 yes N1 Fe1 N3 91.75 . . 2_555 yes N2 Fe1 N3 87.44 . . . yes N1 Fe1 N2 96.43 2_555 . . yes N2 Fe1 N2 93.50 . . 2_555 yes N2 Fe1 N3 173.51 . . 2_555 yes N1 Fe1 N3 91.75 2_555 . . yes N2 Fe1 N3 173.51 2_555 . . yes N3 Fe1 N3 92.34 . . 2_555 yes N1 Fe1 N2 81.76 2_555 . 2_555 yes N1 Fe1 N3 90.07 2_555 . 2_555 yes N2 Fe1 N3 87.44 2_555 . 2_555 yes Fe1 N1 C6 121.21 . . . yes Fe1 N1 C10 120.09 . . . yes C6 N1 C10 117.51 . . . yes Fe1 N2 C1 118.97 . . . yes Fe1 N2 C5 121.71 . . . yes C1 N2 C5 116.62 . . . yes Fe1 N3 C11 172.73 . . . yes C5 N4 C6 128.31 . . . yes C11 N5 C12 123.70 . . . yes C5 N4 H1 116.00 . . . no C6 N4 H1 116.00 . . . no N2 C1 C2 125.61 . . . yes C1 C2 C3 116.43 . . . no C2 C3 C4 120.65 . . . no C3 C4 C5 118.59 . . . no N2 C5 C4 121.98 . . . yes N2 C5 N4 121.73 . . . yes N4 C5 C4 116.28 . . . yes N1 C6 C7 120.31 . . . yes N1 C6 N4 122.35 . . . yes N4 C6 C7 117.34 . . . yes C6 C7 C8 120.80 . . . no C7 C8 C9 118.39 . . . no C8 C9 C10 118.53 . . . no N1 C10 C9 124.37 . . . yes N3 C11 N5 171.81 . . . yes N5 C12 N6 171.97 . . . yes N2 C1 H2 117.00 . . . no C2 C1 H2 117.00 . . . no C1 C2 H3 122.00 . . . no C3 C2 H3 122.00 . . . no C2 C3 H4 119.00 . . . no C4 C3 H4 120.00 . . . no C3 C4 H5 121.00 . . . no C5 C4 H5 121.00 . . . no C6 C7 H6 120.00 . . . no C8 C7 H6 119.00 . . . no C7 C8 H7 121.00 . . . no C9 C8 H7 121.00 . . . no C8 C9 H8 121.00 . . . no C10 C9 H8 121.00 . . . no N1 C10 H9 118.00 . . . no C9 C10 H9 118.00 . . . no _cod_database_code 2104512