#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/45/2104520.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_2104520 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 Mn N6 H24, C10 H6 S2, H2 O' _chemical_formula_sum 'C16 H32 Mn N6 O S2' _chemical_formula_weight 443.54 _chemical_name_systematic ;tris(Ethylenediamine-N,N')-manganese(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 114.79(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.577(3) _cell_length_b 15.614(3) _cell_length_c 10.582(2) _cell_measurement_reflns_used 7588 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.02 _cell_measurement_theta_min 2.61 _cell_volume 2186.6(9) _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 940 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block KIBFUX _[local]_cod_cif_authors_sg_H-M C2/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2186.6(8) _cod_database_code 2104520 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 Mn1 Mn 0.0 0.31972 0.25 1 O1 O 0.0 0.58129 0.25 1 H1 H 0.0366 0.6128 0.2239 1 N1 N 0.1262 0.4167 0.3498 1 H2 H 0.1667 0.4016 0.4458 1 H3 H 0.0996 0.4758 0.3396 1 N2 N 0.0624 0.3328 0.0881 1 H4 H -0.0002 0.3396 -0.0107 1 H5 H 0.0997 0.2848 0.0724 1 N3 N 0.0993 0.2058 0.3630 1 H6 H 0.1092 0.2134 0.4639 1 H7 H 0.1642 0.1999 0.3446 1 C1 C 0.1919 0.4131 0.2746 1 H8 H 0.2352 0.4632 0.2970 1 H9 H 0.2344 0.3626 0.3029 1 C2 C 0.1268 0.4100 0.1200 1 H10 H 0.0850 0.4610 0.0912 1 H11 H 0.1692 0.4082 0.0697 1 C3 C 0.0362 0.1286 0.3250 1 H12 H 0.0792 0.0788 0.3444 1 H13 H -0.0015 0.1252 0.3814 1 S1 S 0.17754 0.3336 -0.3286 1 C4 C 0.3606 0.3026 0.1430 1 H14 H 0.3998 0.2971 0.2382 1 C5 C 0.3808 0.3656 0.0690 1 H15 H 0.4338 0.4034 0.1150 1 C6 C 0.3238 0.3751 -0.0736 1 H16 H 0.3396 0.4192 -0.1200 1 C7 C 0.2452 0.3214 -0.1475 1 C8 C 0.2208 0.2548 -0.0726 1 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 Mn1 N2 77.73 . . . yes N1 Mn1 N3 93.65 . . . yes N1 Mn1 N1 96.42 . . 2_555 yes N1 Mn1 N2 95.29 . . 2_555 yes N1 Mn1 N3 166.46 . . 2_555 yes N2 Mn1 N3 95.67 . . . yes N1 Mn1 N2 95.29 2_555 . . yes N2 Mn1 N2 169.63 . . 2_555 yes N2 Mn1 N3 92.38 . . 2_555 yes N1 Mn1 N3 166.46 2_555 . . yes N2 Mn1 N3 92.38 2_555 . . yes N3 Mn1 N3 77.98 . . 2_555 yes N1 Mn1 N2 77.73 2_555 . 2_555 yes N1 Mn1 N3 93.65 2_555 . 2_555 yes N2 Mn1 N3 95.67 2_555 . 2_555 yes H1 O1 H1 109.00 . . 2_555 no Mn1 N1 C1 107.75 . . . yes Mn1 N2 C2 108.64 . . . yes Mn1 N3 C3 108.00 . . . yes H2 N1 H3 112.00 . . . no Mn1 N1 H3 112.00 . . . no Mn1 N1 H2 110.00 . . . no C1 N1 H2 108.00 . . . no C1 N1 H3 107.00 . . . no Mn1 N2 H4 108.00 . . . no C2 N2 H4 110.00 . . . no C2 N2 H5 109.00 . . . no Mn1 N2 H5 119.00 . . . no H4 N2 H5 103.00 . . . no C3 N3 H6 100.00 . . . no C3 N3 H7 113.00 . . . no Mn1 N3 H6 104.00 . . . no Mn1 N3 H7 113.00 . . . no H6 N3 H7 117.00 . . . no N1 C1 C2 109.23 . . . yes N2 C2 C1 108.93 . . . yes N3 C3 C3 111.97 . . 2_555 yes N1 C1 H9 110.00 . . . no C2 C1 H8 110.00 . . . no C2 C1 H9 110.00 . . . no H8 C1 H9 108.00 . . . no N1 C1 H8 110.00 . . . no N2 C2 H11 110.00 . . . no C1 C2 H10 110.00 . . . no N2 C2 H10 110.00 . . . no H10 C2 H11 108.00 . . . no C1 C2 H11 110.00 . . . no N3 C3 H12 109.00 . . . no N3 C3 H13 109.00 . . . no C3 C3 H12 109.00 2_555 . . no C3 C3 H13 109.00 2_555 . . no H12 C3 H13 108.00 . . . no C5 C4 C8 119.14 . . 7_555 no C4 C5 C6 121.65 . . . no C5 C6 C7 122.00 . . . no S1 C7 C6 120.55 . . . yes S1 C7 C8 121.52 . . . yes C6 C7 C8 117.94 . . . no C4 C8 C7 120.73 7_555 . . no C7 C8 C8 119.88 . . 7_555 no C4 C8 C8 119.38 7_555 . 7_555 no C8 C4 H14 120.00 7_555 . . no C5 C4 H14 120.00 . . . no C4 C5 H15 119.00 . . . no C6 C5 H15 119.00 . . . no C5 C6 H16 119.00 . . . no C7 C6 H16 119.00 . . . no 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 Mn1 N1 2.2723 . . yes Mn1 N2 2.2608 . . yes Mn1 N3 2.2886 . . yes Mn1 N1 2.2723 . 2_555 yes Mn1 N2 2.2608 . 2_555 yes Mn1 N3 2.2886 . 2_555 yes S1 C7 1.7597 . . yes O1 H1 0.8500 . 2_555 no O1 H1 0.8500 . . no N1 C1 1.4808 . . yes N2 C2 1.4773 . . yes N3 C3 1.4665 . . yes N1 H3 0.9900 . . no N1 H2 0.9700 . . no N2 H4 1.0700 . . no N2 H5 0.9800 . . no N3 H7 1.0500 . . no N3 H6 1.0200 . . no C1 C2 1.5091 . . no C3 C3 1.4928 . 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 1.4230 . 7_555 no C4 C5 1.3641 . . no C5 C6 1.3921 . . no C6 C7 1.3697 . . no C7 C8 1.4396 . . no C8 C8 1.4181 . 7_555 no C4 H14 0.9300 . . no C5 H15 0.9300 . . no C6 H16 0.9300 . . no