#------------------------------------------------------------------------------ #$Date: 2010-01-19 17:50:06 +0200 (Tue, 19 Jan 2010) $ #$Revision: 948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104516.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_2104516 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 'C26 H24 Fe N6 Se2 ' _chemical_formula_sum 'C26 H24 Fe N6 Se2' _chemical_formula_weight 634.28 _chemical_name_systematic ; catena-{bis(mu(2)-1,2-bis(4-pyridyl)ethane)-bis(isoselenocyanato)-iron(ii)} ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 112.783(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.8440(8) _cell_length_b 10.0760(3) _cell_length_c 15.3390(8) _cell_measurement_temperature 296.1 _cell_volume 2827.7(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _exptl_crystal_density_diffrn 1.490 _exptl_crystal_F_000 1264.00 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block DELJAG _[local]_cod_cif_authors_sg_H-M C2/c _[local]_cod_chemical_formula_sum_orig 'C26 H24 Fe N6 Se2 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '1/2+x, 1/2+y, z' '1/2-x, 1/2+y, 1/2-z' '-x, -y, -z' 'x, -y, -1/2+z' '1/2-x, 1/2-y, -z' '1/2+x, 1/2-y, -1/2+z' 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 0.5 0.98698 0.25 1 Se1 Se 0.7172 1.0892 0.1753 1 N1 N 0.5828 0.9950 0.1924 1 N2 N 0.5562 0.8265 0.3531 1 N3 N 0.5656 0.1440 0.3507 1 C1 C 0.6356 1.0315 0.1851 1 C2 C 0.6242 0.7870 0.3698 1 C3 C 0.6599 0.6915 0.4356 1 C4 C 0.6274 0.6340 0.4915 1 C5 C 0.5571 0.6730 0.4745 1 C6 C 0.5234 0.7670 0.4050 1 C7 C 0.6680 0.5385 0.5706 1 C8 C 0.7106 0.4280 0.5442 1 C9 C 0.6606 0.3290 0.4762 1 C10 C 0.6316 0.2225 0.5084 1 C11 C 0.5853 0.1343 0.4445 1 C12 C 0.5935 0.2460 0.3194 1 C13 C 0.6402 0.3385 0.3786 1 H1 H 0.6482 0.8272 0.3336 1 H2 H 0.7077 0.6642 0.4436 1 H3 H 0.5324 0.6358 0.5102 1 H4 H 0.4750 0.7940 0.3939 1 H5 H 0.6329 0.4945 0.5877 1 H6 H 0.6996 0.5876 0.6226 1 H7 H 0.7381 0.4702 0.5134 1 H8 H 0.7427 0.3838 0.5991 1 H9 H 0.6442 0.2128 0.5745 1 H10 H 0.5658 0.0628 0.4677 1 H11 H 0.5806 0.2538 0.2532 1 H12 H 0.6582 0.4098 0.3534 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 Se1 C1 1.7808 . . yes Fe1 N1 2.1474 . . yes Fe1 N2 2.2346 . . yes Fe1 N3 2.2420 . 1_565 yes Fe1 N1 2.1474 . 2_655 yes Fe1 N2 2.2346 . 2_655 yes Fe1 N3 2.2420 . 2_665 yes N1 C1 1.1561 . . yes N2 C2 1.3331 . . yes N2 C6 1.3484 . . yes N3 C11 1.3405 . . yes N3 C12 1.3413 . . yes C2 C3 1.3758 . . no C3 C4 1.3839 . . no C4 C5 1.3736 . . no C4 C7 1.5133 . . no C5 C6 1.3888 . . no C7 C8 1.5438 . . no C8 C9 1.5053 . . no C9 C10 1.3953 . . no C9 C13 1.3946 . . no C10 C11 1.3774 . . no C12 C13 1.3785 . . no C2 H1 0.9500 . . no C3 H2 0.9500 . . no C5 H3 0.9400 . . no C6 H4 0.9500 . . no C7 H5 0.9400 . . no C7 H6 0.9400 . . no C8 H7 0.9500 . . no C8 H8 0.9500 . . no C10 H9 0.9500 . . no C11 H10 0.9500 . . no C12 H11 0.9500 . . no C13 H12 0.9500 . . 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 93.83 . . . yes N1 Fe1 N3 85.66 . . 1_565 yes N1 Fe1 N1 175.69 . . 2_655 yes N1 Fe1 N2 89.30 . . 2_655 yes N1 Fe1 N3 91.30 . . 2_665 yes N2 Fe1 N3 91.46 . . 1_565 yes N1 Fe1 N2 89.30 2_655 . . yes N2 Fe1 N2 87.29 . . 2_655 yes N2 Fe1 N3 174.71 . . 2_665 yes N1 Fe1 N3 91.30 2_655 . 1_565 yes N2 Fe1 N3 174.71 2_655 . 1_565 yes N3 Fe1 N3 90.23 1_565 . 2_665 yes N1 Fe1 N2 93.83 2_655 . 2_655 yes N1 Fe1 N3 85.66 2_655 . 2_665 yes N2 Fe1 N3 91.46 2_655 . 2_665 yes Fe1 N1 C1 156.69 . . . yes Fe1 N2 C2 122.86 . . . yes Fe1 N2 C6 121.12 . . . yes C2 N2 C6 115.97 . . . yes C11 N3 C12 116.80 . . . yes Fe1 N3 C11 122.56 1_545 . . yes Fe1 N3 C12 120.27 1_545 . . yes Se1 C1 N1 179.18 . . . yes N2 C2 C3 123.03 . . . yes C2 C3 C4 121.08 . . . no C3 C4 C5 116.44 . . . no C3 C4 C7 122.13 . . . no C5 C4 C7 121.36 . . . no C4 C5 C6 119.51 . . . no N2 C6 C5 123.88 . . . yes C4 C7 C8 115.08 . . . no C7 C8 C9 112.25 . . . no C8 C9 C10 121.06 . . . no C8 C9 C13 122.53 . . . no C10 C9 C13 116.41 . . . no C9 C10 C11 119.82 . . . no N3 C11 C10 123.62 . . . yes N3 C12 C13 123.20 . . . yes C9 C13 C12 120.16 . . . no