#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200249.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200249 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m137 _journal_page_last m139 _publ_section_title ; Bis(2-pyridiniomethyleneaminoguanidinium) trans-tetraaquadichloronickel(II) dichloride tetrahydrate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name "Vald\'es-Mart\'inez, Jes\'us" 'Alstrum-Acevedo, James H.' "Toscano, Rub\'en A." "Espinosa-P\'erez, Georgina" 'Helfrich, Brian A.' 'West, Douglas X.' _chemical_name_common ; [2(Fopygu.2HCl)][trans-Ni(H2O)4Cl2]*4H2O ; _chemical_formula_moiety '2C7 H11 N4 1+, 2Cl 1-, Cl2 H8 Ni1 O4, 4H2 O' _chemical_formula_sum 'C14 H38 Cl6 N10 Ni O8' _chemical_formula_iupac '(C7 H11 N4)2 [Ni (H2 O)4 Cl2] Cl2, 4H2 O' _chemical_formula_weight 745.95 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.698(4) _cell_length_b 7.1060(10) _cell_length_c 18.538(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.590(10) _cell_angle_gamma 90.00 _cell_volume 3208.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.544 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ni1 .0000 .15359(14) .7500 .02568(18) Uani d S 1 . . Ni Cl1 .06641(4) .1543(2) .85984(5) .0369(3) Uani d . 1 . . Cl Cl2 .01733(5) -.3392(2) .90767(6) .0416(3) Uani d . 1 . . Cl Cl3 .21325(5) .4441(3) .34324(7) .0571(4) Uani d . 1 . . Cl O1 -.04439(13) -.0467(5) .79698(16) .0329(7) Uani d D 1 . . O H1A -.0665(18) -.115(7) .769(2) .040 Uiso d D 1 . . H H1B -.028(2) -.113(7) .831(2) .040 Uiso d D 1 . . H O2 .04223(12) .3594(6) .70079(16) .0348(7) Uani d D 1 . . O H2A .061(2) .431(7) .733(2) .042 Uiso d D 1 . . H H2B .023(2) .439(7) .675(3) .042 Uiso d D 1 . . H O3 .16180(17) .1824(9) .7657(2) .0638(14) Uani d D 1 . . O H3A .137(2) .164(12) .789(4) .077 Uiso d D 1 . . H H3B .187(2) .263(9) .780(4) .077 Uiso d D 1 . . H O4 .09134(14) .3454(7) .28761(19) .0452(8) Uani d D 1 . . O H4A .1262(9) .354(11) .300(3) .054 Uiso d D 1 . . H H4B .078(2) .354(10) .326(2) .054 Uiso d D 1 . . H N1 .20203(16) .5269(7) .5040(2) .0378(9) Uani d D 1 . . N H1 .213(2) .492(9) .4651(19) .045 Uiso d D 1 . . H C2 .23711(18) .5220(7) .5686(2) .0357(10) Uani d . 1 . . C C3 .2159(2) .5567(10) .6320(3) .0503(13) Uani d . 1 . . C H3 .2417 .5589 .6790 .060 Uiso d R 1 . . H C4 .1603(2) .5944(10) .6271(4) .0587(16) Uani d . 1 . . C H4 .1449 .6267 .6714 .070 Uiso d R 1 . . H C5 .1265(2) .5990(9) .5606(4) .0526(14) Uani d . 1 . . C H5 .0925 .6147 .5563 .063 Uiso d R 1 . . H C6 .1485(2) .5638(9) .4985(3) .0475(12) Uani d . 1 . . C H6 .1275 .5750 .4478 .057 Uiso d R 1 . . H C7 .29455(18) .4806(8) .5687(2) .0369(10) Uani d . 1 . . C H7 .3187 .4549 .6124 .044 Uiso d R 1 . . H C8 .38095(18) .3966(7) .4410(2) .0337(10) Uani d . 1 . . C N2 .31041(14) .4551(6) .50681(18) .0331(8) Uani d . 1 . . N N3 .36439(14) .4160(7) .50747(19) .0347(9) Uani d D 1 . . N H3C .3840(19) .438(9) .5469(17) .042 Uiso d D 1 . . H N4 .43360(17) .3601(9) .4416(2) .0472(11) Uani d D 1 . . N H4C .439(3) .338(11) .3988(17) .057 Uiso d D 1 . . H H4D .451(2) .318(9) .481(2) .057 Uiso d D 1 . . H N5 .34519(17) .4116(8) .3810(2) .0442(11) Uani d D 1 . . N H5A .3109(11) .437(10) .379(3) .053 Uiso d D 1 . . H H5B .352(2) .375(9) .3404(19) .053 Uiso d D 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni1 .0262(3) .0259(4) .0236(3) .000 .0003(2) .000 Cl1 .0366(5) .0395(6) .0302(4) -.0008(5) -.0070(4) .0024(5) Cl2 .0472(6) .0406(6) .0347(5) -.0040(6) .0001(4) -.0031(5) Cl3 .0395(6) .0873(11) .0408(6) .0026(7) -.0046(4) .0023(7) O1 .0364(15) .0297(17) .0313(14) -.0070(15) .0014(11) .0011(14) O2 .0368(15) .0319(17) .0336(14) -.0012(16) -.0006(11) .0035(15) O3 .049(2) .102(4) .0419(18) -.005(3) .0096(16) -.006(2) O4 .0436(17) .048(2) .0422(16) -.004(2) .0019(14) -.0055(19) N1 .0360(18) .039(2) .0379(18) -.0005(18) .0032(15) -.0047(18) C2 .035(2) .036(3) .036(2) -.007(2) .0080(16) -.0049(19) C3 .051(3) .061(4) .041(2) -.010(3) .013(2) -.003(3) C4 .054(3) .060(4) .069(4) -.004(3) .031(3) -.006(3) C5 .034(2) .047(3) .079(4) .004(2) .016(2) .000(3) C6 .037(2) .039(3) .064(3) .001(2) .000(2) .008(3) C7 .033(2) .044(3) .0325(19) -.005(2) .0008(16) .000(2) C8 .036(2) .033(2) .0315(18) -.0010(19) .0051(16) .0018(17) N2 .0301(16) .038(2) .0292(16) -.0012(17) .0004(13) -.0035(17) N3 .0280(16) .049(2) .0254(15) -.0001(17) -.0003(12) -.0026(16) N4 .0396(19) .067(3) .0372(18) .009(2) .0120(16) .013(2) N5 .043(2) .061(3) .0263(16) .007(2) -.0020(15) -.0007(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 O1 2_556 2.075(3) no Ni1 O1 . 2.075(3) yes Ni1 O2 . 2.092(4) yes Ni1 O2 2_556 2.092(4) no Ni1 Cl1 . 2.3923(9) yes Ni1 Cl1 2_556 2.3924(9) no N1 C6 . 1.334(6) yes N1 C2 . 1.356(6) yes C2 C3 . 1.386(7) yes C2 C7 . 1.449(6) yes C3 C4 . 1.386(8) yes C4 C5 . 1.369(9) yes C5 C6 . 1.376(8) yes C7 N2 . 1.286(6) yes C8 N3 . 1.368(5) yes C8 N4 . 1.324(6) yes C8 N5 . 1.304(6) yes N2 N3 . 1.360(5) yes _cod_database_code 2200249