#------------------------------------------------------------------------------ #$Date: 2010-01-19 17:50:06 +0200 (Tue, 19 Jan 2010) $ #$Revision: 948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104522.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_2104522 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 'C6 Ni N6 H24', 'C10 H6 S2', 'H2 O' _chemical_formula_sum 'C16 H32 N6 Ni O S2' _chemical_formula_weight 447.31 _chemical_name_systematic ; tris(Ethylenediamine-N,N')-nickel(ii) 1,5-naphthalenedithiolate monohydrate ; _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 113.98(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.420(3) _cell_length_b 15.385(3) _cell_length_c 10.535(2) _cell_measurement_reflns_used 5610 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 54.88 _cell_measurement_theta_min 4.89 _cell_volume 2135.5(7) _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.64 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.31 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block KIBGEI _[local]_cod_cif_authors_sg_H-M C2/c _[local]_cod_chemical_formula_sum_orig 'C16 H32 Ni N6 O S2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '-x, -y, -z' 'x, -y, z-1/2' '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 Ni1 Ni 0.0 0.31903 0.25 1 O1 O 0.0 0.58177 0.25 1 H1 H 0.0416 0.6189 0.2286 1 N1 N 0.1142 0.4138 0.3476 1 H2 H 0.1488 0.4006 0.4380 1 H3 H 0.0858 0.4666 0.3418 1 N2 N 0.0580 0.3275 0.0946 1 H4 H 0.0066 0.3304 0.0100 1 H5 H 0.0956 0.2802 0.0976 1 N3 N 0.0975 0.2148 0.3570 1 H6 H 0.1244 0.2248 0.4492 1 H7 H 0.1485 0.2097 0.3290 1 C1 C 0.1832 0.4140 0.2754 1 H8 H 0.2226 0.4672 0.2962 1 H9 H 0.2298 0.3654 0.3069 1 C2 C 0.1212 0.4070 0.1218 1 H10 H 0.0782 0.4578 0.0888 1 H11 H 0.1656 0.4038 0.0733 1 C3 C 0.0364 0.1352 0.3250 1 H12 H 0.0806 0.0849 0.3440 1 H13 H -0.0009 0.1316 0.3834 1 S1 S 0.17740 0.3324 -0.3298 1 C4 C 0.3616 0.3054 0.1508 1 H14 H 0.3995 0.3004 0.2460 1 C5 C 0.3789 0.3685 0.0722 1 H15 H 0.4302 0.4087 0.1157 1 C6 C 0.3222 0.3746 -0.0709 1 H16 H 0.3389 0.4194 -0.1167 1 C7 C 0.2451 0.3222 -0.1491 1 C8 C 0.2250 0.2576 -0.0706 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 Ni1 N1 2.1257 . . yes Ni1 N2 2.1236 . . yes Ni1 N3 2.1285 . . yes Ni1 N1 2.1257 . 2_555 yes Ni1 N2 2.1236 . 2_555 yes Ni1 N3 2.1285 . 2_555 yes S1 C7 1.7581 . . yes O1 H1 0.9200 . 2_555 no O1 H1 0.9200 . . no N1 C1 1.4777 . . yes N2 C2 1.4820 . . yes N3 C3 1.4657 . . yes N1 H3 0.9000 . . no N1 H2 0.9000 . . no N2 H4 0.9000 . . no N2 H5 0.9000 . . no N3 H7 0.9000 . . no N3 H6 0.9000 . . no C1 C2 1.5012 . . no C3 C3 1.5003 . 2_555 no C1 H8 0.9700 . . no C1 H9 0.9700 . . no C2 H10 0.9700 . . no C2 H11 0.9700 . . no C3 H13 0.9700 . . no C3 H12 0.9700 . . no C4 C8 1.5346 . 7_555 no C4 C5 1.3632 . . no C5 C6 1.3958 . . no C6 C7 1.3491 . . no C7 C8 1.3966 . . no C8 C8 1.3840 . 7_555 no C4 H14 0.9300 . . no C5 H15 0.9300 . . no C6 H16 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 Ni1 N2 81.98 . . . yes N1 Ni1 N3 92.61 . . . yes N1 Ni1 N1 93.39 . . 2_555 yes N1 Ni1 N2 93.18 . . 2_555 yes N1 Ni1 N3 171.12 . . 2_555 yes N2 Ni1 N3 94.14 . . . yes N1 Ni1 N2 93.18 2_555 . . yes N2 Ni1 N2 172.96 . . 2_555 yes N2 Ni1 N3 91.16 . . 2_555 yes N1 Ni1 N3 171.12 2_555 . . yes N2 Ni1 N3 91.16 2_555 . . yes N3 Ni1 N3 82.23 . . 2_555 yes N1 Ni1 N2 81.98 2_555 . 2_555 yes N1 Ni1 N3 92.61 2_555 . 2_555 yes N2 Ni1 N3 94.14 2_555 . 2_555 yes H1 O1 H1 103.00 . . 2_555 no Ni1 N1 C1 107.68 . . . yes Ni1 N2 C2 107.79 . . . yes Ni1 N3 C3 107.56 . . . yes N1 C1 C2 108.91 . . . yes N2 C2 C1 108.52 . . . yes N3 C3 C3 109.89 . . 2_555 yes C5 C4 C8 115.10 . . 7_555 no C4 C5 C6 122.17 . . . no C5 C6 C7 126.51 . . . no S1 C7 C6 124.40 . . . yes S1 C7 C8 123.17 . . . yes C6 C7 C8 112.43 . . . no C4 C8 C7 116.21 7_555 . . no C7 C8 C8 127.87 . . 7_555 no C4 C8 C8 115.91 7_555 . 7_555 no