#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001972.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_2001972 loop_ _publ_author_name 'Herdtweck, E.' 'Kreusel, U.' _publ_section_title ; Structure of tetrakis(dimethylammonium) chloride hexachlorobismuthate(III), {[(CH~3~)~2~NH~2~]^+^}~4~.Cl^{--^}.[BiCl~6~]^3{--^} ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 318 _journal_page_last 320 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety '4(C2 H8 N1), Cl1, Bi1 Cl6' _chemical_formula_sum 'C8 H32 Bi Cl7 N4' _chemical_formula_weight 641.5 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.3420(10) _cell_length_b 13.5100(10) _cell_length_c 8.6930(10) _cell_volume 1214.6(2) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 20.01 _exptl_crystal_density_diffrn 1.754 _exptl_crystal_F_000 620 _[local]_cod_data_source_file se1009.cif _[local]_cod_data_source_block se1009_structure_1_of_1 _[local]_cod_chemical_formula_sum_orig 'C8 H32 Bi1 Cl7 N4' _cod_original_cell_volume 1215 _cod_database_code 2001972 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Bi .5 .0 .06444(7) .0478(2) Cl(1) .7318(3) .0939(3) .0612(5) .0714(12) Cl(2) .4103(4) .1386(3) -.1381(5) .0724(13) Cl(3) .5749(5) -.1210(5) .2893(6) .0979(19) Cl(4) .0 .0 .4991(11) .152(5) N(1) .121(2) .1886(14) .008(3) .118(9) C(11) .063(3) .140(2) -.128(3) .113(10) C(12) .093(2) .1386(18) .150(3) .109(10) N(2) .2368(17) .4056(14) .5381(17) .087(6) C(21) .180(3) .432(2) .394(3) .125(11) C(22) .258(3) .3048(18) .540(3) .117(11) H(11) .088(2) .2542(14) .015(3) ? H(12) .212(2) .1905(14) -.005(3) ? H(111) .084(3) .176(2) -.218(3) ? H(112) -.029(3) .138(2) -.116(3) ? H(113) .095(3) .074(2) -.136(3) ? H(121) .132(2) .1730(18) .233(3) ? H(122) .125(2) .0729(18) .146(3) ? H(123) .002(2) .1367(18) .166(3) ? H(21) .1803(17) .4233(14) .6198(17) ? H(22) .3168(17) .4392(14) .5501(17) ? H(211) .165(3) .502(2) .392(3) ? H(212) .100(3) .399(2) .382(3) ? H(213) .236(3) .415(2) .313(3) ? H(221) .296(3) .2863(18) .635(3) ? H(222) .314(3) .2873(18) .458(3) ? H(233) .178(3) .2713(18) .528(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) C(11) 1.48(4) N(1) H(11) 0.95(3) C(11) H(113) 0.95(4) N(1) C(12) 1.44(4) N(1) H(12) 0.95(3) C(12) H(121) 0.95(4) C(11) H(111) 0.95(4) C(12) H(122) 0.95(3) C(11) H(112) 0.95(4) C(12) H(123) 0.95(3) N(2) C(21) 1.43(3) N(2) H(21) 0.95(2) C(21) H(213) 0.95(4) N(2) C(22) 1.38(3) N(2) H(22) 0.95(3) C(22) H(221) 0.95(4) C(21) H(211) 0.95(4) C(22) H(222) 0.95(4) C(21) H(212) 0.95(4) C(22) H(233) 0.95(5) Bi Cl(1) 2.713(4) Bi Cl(2) 2.732(4) Bi Cl(3) 2.663(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl(1) Bi Cl(2) 88.50(10) Cl(1) Bi Cl(3) 92.2(2) Cl(2) Bi Cl(3) 172.9(2) C(11) N(1) C(12) 113(2) C(21) N(1) C(22) 109(2)