#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014343.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_2014343
_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)}
;
loop_
_publ_author_name
'Cheng, Mei-Ling'
'Li, Hong-Xi'
'Zhang Yong'
'Lang, Jian-Ping'
_chemical_formula_moiety 'C22 H32 Cd2 Cl4 N8'
_chemical_formula_sum 'C22 H32 Cd2 Cl4 N8'
_chemical_formula_iupac '[Cd2 (C11 H16 N4)2 Cl4]'
_chemical_formula_weight 775.16
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 7.7033(17)
_cell_length_b 9.232(2)
_cell_length_c 11.513(2)
_cell_angle_alpha 112.752(19)
_cell_angle_beta 102.34(2)
_cell_angle_gamma 97.28(3)
_cell_volume 717.4(3)
_cell_formula_units_Z 1
_cell_measurement_temperature 193(2)
_exptl_crystal_density_diffrn 1.794
_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
Cd1 0.075656(19) 0.473155(16) 0.158421(13) 0.01859(6) Uani d . 1 . . Cd
Cl1 0.21178(7) 0.45855(7) -0.01992(5) 0.02577(12) Uani d . 1 . . Cl
Cl2 0.09753(7) 0.70804(6) 0.36282(5) 0.02550(12) Uani d . 1 . . Cl
N1 -0.0949(2) 0.2317(2) 0.12488(16) 0.0202(4) Uani d . 1 . . N
N2 -0.0813(2) 0.1883(2) 0.22764(16) 0.0192(4) Uani d . 1 . . N
N3 0.2331(2) 0.3085(2) 0.35230(16) 0.0196(4) Uani d . 1 . . N
N4 0.2956(2) 0.3835(2) 0.28157(16) 0.0201(4) Uani d . 1 . . N
C1 -0.2498(4) 0.1056(3) -0.1132(2) 0.0356(6) Uani d . 1 . . C
H1A -0.3317 0.1782 -0.1151 0.053 Uiso calc R 1 . . H
H1B -0.3107 -0.0039 -0.1805 0.053 Uiso calc R 1 . . H
H1C -0.1378 0.1433 -0.1308 0.053 Uiso calc R 1 . . H
C2 -0.2030(3) 0.1044(3) 0.0191(2) 0.0234(4) Uani d . 1 . . C
C3 -0.2590(3) -0.0198(3) 0.0540(2) 0.0290(5) Uani d . 1 . . C
H3 -0.3368 -0.1229 -0.0033 0.035 Uiso calc R 1 . . H
C4 -0.1800(3) 0.0359(2) 0.1867(2) 0.0235(4) Uani d . 1 . . C
C5 -0.1930(3) -0.0421(3) 0.2777(2) 0.0329(5) Uani d . 1 . . C
H5A -0.0728 -0.0581 0.3125 0.049 Uiso calc R 1 . . H
H5B -0.2810 -0.1469 0.2296 0.049 Uiso calc R 1 . . H
H5C -0.2337 0.0274 0.3505 0.049 Uiso calc R 1 . . H
C6 0.0446(3) 0.2973(2) 0.35436(19) 0.0200(4) Uani d . 1 . . C
H6A 0.0257 0.2590 0.4210 0.024 Uiso calc R 1 . . H
H6B 0.0186 0.4060 0.3803 0.024 Uiso calc R 1 . . H
C7 0.3387(3) 0.1687(3) 0.4944(2) 0.0329(5) Uani d . 1 . . C
H7A 0.2556 0.2128 0.5453 0.049 Uiso calc R 1 . . H
H7B 0.4559 0.1795 0.5544 0.049 Uiso calc R 1 . . H
H7C 0.2849 0.0543 0.4357 0.049 Uiso calc R 1 . . H
C8 0.3685(3) 0.2596(2) 0.41435(19) 0.0217(4) Uani d . 1 . . C
C9 0.5214(3) 0.3043(3) 0.3825(2) 0.0254(5) Uani d . 1 . . C
H9 0.6392 0.2876 0.4111 0.030 Uiso calc R 1 . . H
C10 0.4712(3) 0.3797(2) 0.2993(2) 0.0210(4) Uani d . 1 . . C
C11 0.5839(3) 0.4470(3) 0.2336(2) 0.0303(5) Uani d . 1 . . C
H11A 0.5940 0.3588 0.1553 0.046 Uiso calc R 1 . . H
H11B 0.7061 0.5036 0.2945 0.046 Uiso calc R 1 . . H
H11C 0.5258 0.5228 0.2079 0.046 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
Cd1 0.02256(10) 0.02077(10) 0.01482(9) 0.00484(6) 0.00611(6) 0.00972(7)
Cl1 0.0253(3) 0.0412(3) 0.0219(3) 0.0151(2) 0.0121(2) 0.0199(2)
Cl2 0.0329(3) 0.0238(3) 0.0178(2) 0.0102(2) 0.0054(2) 0.0067(2)
N1 0.0217(9) 0.0237(9) 0.0170(8) 0.0052(7) 0.0057(7) 0.0105(7)
N2 0.0200(9) 0.0214(9) 0.0189(9) 0.0048(7) 0.0060(7) 0.0113(7)
N3 0.0216(9) 0.0233(9) 0.0165(8) 0.0056(7) 0.0045(7) 0.0114(7)
N4 0.0246(9) 0.0233(9) 0.0163(8) 0.0066(7) 0.0076(7) 0.0111(7)
C1 0.0428(14) 0.0333(13) 0.0207(12) 0.0000(11) 0.0022(10) 0.0075(10)
C2 0.0235(11) 0.0222(11) 0.0208(11) 0.0045(9) 0.0054(9) 0.0061(9)
C3 0.0300(12) 0.0193(11) 0.0312(12) 0.0007(9) 0.0054(10) 0.0074(9)
C4 0.0244(11) 0.0190(11) 0.0304(12) 0.0068(8) 0.0108(9) 0.0120(9)
C5 0.0398(14) 0.0256(12) 0.0392(14) 0.0051(10) 0.0121(11) 0.0204(11)
C6 0.0233(11) 0.0235(11) 0.0173(10) 0.0072(8) 0.0088(8) 0.0109(8)
C7 0.0400(14) 0.0315(13) 0.0290(12) 0.0097(11) 0.0017(10) 0.0186(10)
C8 0.0268(11) 0.0172(10) 0.0162(10) 0.0070(8) -0.0005(8) 0.0050(8)
C9 0.0218(11) 0.0254(11) 0.0235(11) 0.0090(9) -0.0001(9) 0.0071(9)
C10 0.0175(10) 0.0217(11) 0.0180(10) 0.0049(8) 0.0031(8) 0.0036(8)
C11 0.0199(11) 0.0389(13) 0.0311(12) 0.0051(10) 0.0087(9) 0.0136(11)
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
Cd1 N1 . 2.2847(19) yes
Cd1 N4 . 2.4088(18) yes
Cd1 Cl2 . 2.4616(9) yes
Cd1 Cl1 . 2.4649(7) yes
Cd1 Cl1 2_565 2.7322(9) yes
Cl1 Cd1 2_565 2.7322(9) yes
N1 C2 . 1.331(3) no
N1 N2 . 1.377(2) no
N2 C4 . 1.358(3) no
N2 C6 . 1.447(3) no
N3 C8 . 1.361(3) no
N3 N4 . 1.375(2) no
N3 C6 . 1.449(3) no
N4 C10 . 1.331(3) no
C1 C2 . 1.493(3) no
C1 H1A . 0.9800 no
C1 H1B . 0.9800 no
C1 H1C . 0.9800 no
C2 C3 . 1.402(3) no
C3 C4 . 1.373(3) no
C3 H3 . 0.9500 no
C4 C5 . 1.495(3) 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 . 1.498(3) no
C7 H7A . 0.9800 no
C7 H7B . 0.9800 no
C7 H7C . 0.9800 no
C8 C9 . 1.368(3) no
C9 C10 . 1.406(3) no
C9 H9 . 0.9500 no
C10 C11 . 1.489(3) no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no