#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014342.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_2014342 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first m74 _journal_page_last m77 _publ_section_title ;\ Dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]zinc(II) and di-\m-chloro-bis{chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]\ cadmium(II)} ; _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 'Cheng, Mei-Ling' 'Li, Hong-Xi' 'Zhang Yong' 'Lang, Jian-Ping' _chemical_formula_moiety 'C11 H16 Cl2 N4 Zn' _chemical_formula_sum 'C11 H16 Cl2 N4 Zn' _chemical_formula_iupac '[Zn (C11 H16 N4) Cl2]' _chemical_formula_weight 340.55 _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 14.9018(17) _cell_length_b 16.7328(17) _cell_length_c 12.5546(14) _cell_angle_alpha 90.00 _cell_angle_beta 113.446(2) _cell_angle_gamma 90.00 _cell_volume 2872.0(5) _cell_formula_units_Z 8 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.575 _diffrn_ambient_temperature 193(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 Zn1 0.721931(12) 0.382779(9) 0.738096(14) 0.02087(8) Uani d . 1 . . Zn Cl1 0.88413(3) 0.38937(3) 0.81657(4) 0.03587(11) Uani d . 1 . . Cl Cl2 0.64941(3) 0.50122(2) 0.70048(3) 0.02813(10) Uani d . 1 . . Cl N1 0.67613(9) 0.30413(7) 0.60085(10) 0.0218(2) Uani d . 1 . . N N2 0.68438(9) 0.22428(7) 0.62663(11) 0.0224(3) Uani d . 1 . . N N3 0.68183(10) 0.22511(7) 0.81547(11) 0.0237(3) Uani d . 1 . . N N4 0.67112(9) 0.30518(7) 0.82902(11) 0.0227(3) Uani d . 1 . . N C1 0.60027(15) 0.38774(10) 0.42594(15) 0.0339(4) Uani d . 1 . . C H1A 0.5301 0.3978 0.4014 0.051 Uiso calc R 1 . . H H1B 0.6167 0.3872 0.3577 0.051 Uiso calc R 1 . . H H1C 0.6375 0.4300 0.4793 0.051 Uiso calc R 1 . . H C2 0.62540(11) 0.30886(9) 0.48591(13) 0.0242(3) Uani d . 1 . . C C3 0.60224(12) 0.23220(10) 0.43900(13) 0.0284(3) Uani d . 1 . . C H3 0.5674 0.2191 0.3595 0.034 Uiso calc R 1 . . H C4 0.63958(11) 0.17922(9) 0.53001(14) 0.0261(3) Uani d . 1 . . C C5 0.63470(14) 0.09059(10) 0.53060(18) 0.0411(4) Uani d . 1 . . C H5A 0.6987 0.0691 0.5811 0.062 Uiso calc R 1 . . H H5B 0.6167 0.0704 0.4515 0.062 Uiso calc R 1 . . H H5C 0.5855 0.0738 0.5596 0.062 Uiso calc R 1 . . H C6 0.73529(11) 0.20043(9) 0.74661(12) 0.0243(3) Uani d . 1 . . C H6A 0.8012 0.2249 0.7786 0.029 Uiso calc R 1 . . H H6B 0.7433 0.1416 0.7509 0.029 Uiso calc R 1 . . H C7 0.63537(16) 0.09193(11) 0.8694(2) 0.0447(5) Uani d . 1 . . C H7A 0.5968 0.0719 0.7911 0.067 Uiso calc R 1 . . H H7B 0.6068 0.0729 0.9228 0.067 Uiso calc R 1 . . H H7C 0.7028 0.0725 0.8952 0.067 Uiso calc R 1 . . H C8 0.63514(12) 0.18080(10) 0.86816(14) 0.0289(3) Uani d . 1 . . C C9 0.59337(13) 0.23456(10) 0.91770(14) 0.0310(3) Uani d . 1 . . C H9 0.5560 0.2221 0.9617 0.037 Uiso calc R 1 . . H C10 0.61633(11) 0.31086(9) 0.89111(13) 0.0254(3) Uani d . 1 . . C C11 0.58781(15) 0.39013(11) 0.92196(16) 0.0362(4) Uani d . 1 . . C H11A 0.6214 0.4326 0.8983 0.054 Uiso calc R 1 . . H H11B 0.6064 0.3928 1.0060 0.054 Uiso calc R 1 . . H H11C 0.5169 0.3971 0.8818 0.054 Uiso calc R 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 Zn1 0.02455(12) 0.01598(11) 0.02230(11) -0.00011(6) 0.00955(8) -0.00069(6) Cl1 0.0235(2) 0.0398(2) 0.0402(2) 0.00045(15) 0.00830(17) -0.00159(17) Cl2 0.0319(2) 0.01684(17) 0.0341(2) 0.00231(13) 0.01146(16) 0.00043(13) N1 0.0285(6) 0.0170(6) 0.0215(6) 0.0007(5) 0.0116(5) 0.0001(4) N2 0.0280(6) 0.0159(6) 0.0237(6) 0.0022(5) 0.0106(5) -0.0014(5) N3 0.0308(7) 0.0169(6) 0.0259(6) 0.0031(5) 0.0138(5) 0.0034(5) N4 0.0290(6) 0.0177(6) 0.0226(6) 0.0020(5) 0.0114(5) 0.0005(5) C1 0.0440(10) 0.0312(9) 0.0260(8) 0.0009(7) 0.0134(7) 0.0067(6) C2 0.0252(7) 0.0274(7) 0.0222(7) 0.0007(6) 0.0119(6) 0.0003(6) C3 0.0276(8) 0.0311(8) 0.0237(7) 0.0000(6) 0.0072(6) -0.0062(6) C4 0.0242(7) 0.0235(7) 0.0302(8) 0.0007(6) 0.0103(6) -0.0070(6) C5 0.0413(10) 0.0219(8) 0.0491(11) 0.0012(7) 0.0063(8) -0.0093(7) C6 0.0288(8) 0.0188(7) 0.0257(7) 0.0066(6) 0.0115(6) 0.0021(5) C7 0.0532(12) 0.0249(9) 0.0606(12) 0.0001(8) 0.0275(10) 0.0111(8) C8 0.0314(8) 0.0263(8) 0.0285(8) -0.0001(6) 0.0115(6) 0.0079(6) C9 0.0336(8) 0.0333(8) 0.0307(8) -0.0006(7) 0.0176(7) 0.0062(7) C10 0.0270(7) 0.0291(8) 0.0205(7) 0.0025(6) 0.0098(6) 0.0003(6) C11 0.0464(10) 0.0339(9) 0.0366(9) 0.0057(7) 0.0252(8) -0.0047(7) 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 Zn1 N1 . 2.0569(12) yes Zn1 N4 . 2.0616(12) yes Zn1 Cl2 . 2.2164(4) yes Zn1 Cl1 . 2.2204(5) yes N1 C2 . 1.3386(19) no N1 N2 . 1.3686(16) no N2 C4 . 1.3569(19) no N2 C6 . 1.4472(19) no N3 C8 . 1.3557(19) no N3 N4 . 1.3677(16) no N3 C6 . 1.4492(18) no N4 C10 . 1.3379(19) no C1 C2 . 1.492(2) no C1 H1A . 0.9800 no C1 H1B . 0.9800 no C1 H1C . 0.9800 no C2 C3 . 1.396(2) no C3 C4 . 1.377(2) no C3 H3 . 0.9500 no C4 C5 . 1.485(2) no C5 H5A . 0.9800 no C5 H5B . 0.9800 no C5 H5C . 0.9800 no C6 H6A . 0.9900 no C6 H6B . 0.9900 no C7 C8 . 1.487(2) no C7 H7A . 0.9800 no C7 H7B . 0.9800 no C7 H7C . 0.9800 no C8 C9 . 1.375(2) no C9 C10 . 1.396(2) no C9 H9 . 0.9500 no C10 C11 . 1.490(2) no C11 H11A . 0.9800 no C11 H11B . 0.9800 no C11 H11C . 0.9800 no _cod_database_code 2014342