#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014621.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_2014621
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m4
_journal_page_last  m6
_publ_section_title
;
Di-\m-iodo-bis{[1,1'-methylenebis(3,5-dimethyl-4H-pyrazole)]copper(I)}
;
_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
  'Xu, Ying'
  'Li, Hong-Xi'
  'Zhang, Wen-Hua'
  'Zhang, Yong'
  'Lang, Jian-Ping'
_chemical_formula_moiety  'C22 H32 Cu2 I2 N8'
_chemical_formula_sum  'C22 H32 Cu2 I2 N8'
_chemical_formula_iupac  '[Cu2 I2 (C11 H16 N4)2]'
_chemical_formula_weight  789.44
_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  17.924(5)
_cell_length_b  11.702(3)
_cell_length_c  14.339(4)
_cell_angle_alpha  90.00
_cell_angle_beta  112.249(6)
_cell_angle_gamma  90.00
_cell_volume  2783.6(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.884
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  I1 0.19514(2) 0.36842(3) 0.36810(2) 0.03630(10)
  Uani . . 1.000 I
  Cu1 0.32371(3) 0.28540(5) 0.50282(4) 0.0327(2) Uani . . 1.000 Cu
  N1 0.4086(2) 0.4025(3) 0.5930(3) 0.0296(11) Uani . . 1.000 N
  N2 0.4874(2) 0.3684(3) 0.6207(3) 0.0297(11) Uani . . 1.000 N
  N3 0.4869(2) 0.2020(3) 0.5232(3) 0.0301(11) Uani . . 1.000 N
  N4 0.4098(2) 0.2118(3) 0.4544(3) 0.0305(11) Uani . . 1.000 N
  C1 0.3369(3) 0.5845(4) 0.5754(4) 0.0469(17) Uani . . 1.000 C
  C2 0.4122(3) 0.5167(4) 0.5969(3) 0.0334(14) Uani . . 1.000 C
  C3 0.4917(3) 0.5548(4) 0.6251(4) 0.0403(17) Uani . . 1.000 C
  C4 0.5383(3) 0.4588(4) 0.6400(3) 0.0336(14) Uani . . 1.000 C
  C5 0.6272(3) 0.4446(5) 0.6732(4) 0.0492(19) Uani . . 1.000 C
  C6 0.5047(2) 0.2477(4) 0.6232(3) 0.0309(12) Uani . . 1.000 C
  C7 0.6225(3) 0.1219(5) 0.5443(5) 0.0514(19) Uani . . 1.000 C
  C8 0.5355(3) 0.1465(4) 0.4849(4) 0.0382(16) Uani . . 1.000 C
  C9 0.4880(3) 0.1213(4) 0.3876(4) 0.0445(17) Uani . . 1.000 C
  C10 0.4108(3) 0.1627(4) 0.3709(4) 0.0369(16) Uani . . 1.000 C
  C11 0.3364(3) 0.1598(5) 0.2778(4) 0.0501(17) Uani . . 1.000 C
  H1A 0.29840 0.53960 0.59390 0.0560 Uiso calc R 1.000 H
  H1B 0.34970 0.65530 0.61490 0.0560 Uiso calc R 1.000 H
  H1C 0.31310 0.60320 0.50350 0.0560 Uiso calc R 1.000 H
  H3 0.50970 0.63180 0.63250 0.0480 Uiso calc R 1.000 H
  H5A 0.63890 0.37380 0.64500 0.0590 Uiso calc R 1.000 H
  H5B 0.64960 0.50970 0.64960 0.0590 Uiso calc R 1.000 H
  H5C 0.65140 0.44110 0.74700 0.0590 Uiso calc R 1.000 H
  H6A 0.56230 0.23470 0.66490 0.0370 Uiso calc R 1.000 H
  H6B 0.47220 0.20650 0.65500 0.0370 Uiso calc R 1.000 H
  H7A 0.63130 0.11380 0.61570 0.0620 Uiso calc R 1.000 H
  H7B 0.63780 0.05080 0.52000 0.0620 Uiso calc R 1.000 H
  H7C 0.65550 0.18490 0.53610 0.0620 Uiso calc R 1.000 H
  H9 0.50430 0.08290 0.34010 0.0530 Uiso calc R 1.000 H
  H11A 0.30330 0.22700 0.27600 0.0610 Uiso calc R 1.000 H
  H11B 0.35110 0.16000 0.21860 0.0610 Uiso calc R 1.000 H
  H11C 0.30580 0.09030 0.27760 0.0610 Uiso calc R 1.000 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
  I1 0.0257(2) 0.0397(2) 0.0370(2) -0.00380(10)
  0.00440(10)
  0.01310(10)
  Cu1 0.0226(3) 0.0359(3) 0.0355(3) -0.0025(2) 0.0063(2) 0.0027(2)
  N1 0.0235(18) 0.0320(19) 0.0307(19) -0.0036(15) 0.0073(15) -0.0018(16)
  N2 0.0219(17) 0.040(2) 0.0249(18) -0.0080(15) 0.0062(14) -0.0031(16)
  N3 0.0239(18) 0.0328(19) 0.032(2) 0.0009(15) 0.0087(15) 0.0020(16)
  N4 0.0269(18) 0.0308(19) 0.032(2) -0.0014(15) 0.0092(15) 0.0006(16)
  C1 0.056(3) 0.037(3) 0.048(3) 0.007(2) 0.020(3) 0.002(2)
  C2 0.039(3) 0.034(2) 0.025(2) -0.001(2) 0.0097(19) -0.0003(18)
  C3 0.051(3) 0.036(3) 0.036(3) -0.018(2) 0.019(2) -0.007(2)
  C4 0.030(2) 0.048(3) 0.023(2) -0.013(2) 0.0102(18) -0.002(2)
  C5 0.037(3) 0.069(4) 0.044(3) -0.020(3) 0.018(2) -0.010(3)
  C6 0.020(2) 0.041(2) 0.030(2) 0.0015(18) 0.0076(17) 0.0041(19)
  C7 0.037(3) 0.055(3) 0.067(4) 0.014(2) 0.025(3) 0.012(3)
  C8 0.036(3) 0.032(2) 0.050(3) 0.006(2) 0.020(2) 0.005(2)
  C9 0.060(3) 0.035(3) 0.047(3) 0.007(2) 0.030(3) -0.001(2)
  C10 0.050(3) 0.027(2) 0.036(3) -0.003(2) 0.019(2) -0.0029(19)
  C11 0.057(3) 0.048(3) 0.036(3) -0.003(3) 0.007(2) -0.013(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  I1 Cu1 . . 2.5719(10) yes
  I1 Cu1 . 7_556 2.6933(10) yes
  Cu1 N1 . . 2.092(4) yes
  Cu1 N4 . . 2.102(4) yes
  N1 N2 . . 1.374(6) yes
  N1 C2 . . 1.338(6) yes
  N2 C4 . . 1.355(6) yes
  N2 C6 . . 1.444(6) yes
  N3 N4 . . 1.365(6) yes
  N3 C6 . . 1.448(6) yes
  N3 C8 . . 1.358(7) yes
  N4 C10 . . 1.334(7) yes
  C1 C2 . . 1.494(8) no
  C2 C3 . . 1.399(8) no
  C3 C4 . . 1.368(7) no
  C4 C5 . . 1.490(8) no
  C7 C8 . . 1.495(8) no
  C8 C9 . . 1.363(8) no
  C9 C10 . . 1.399(8) no
  C10 C11 . . 1.488(8) no
  C1 H1A . . 0.9800 no
  C1 H1B . . 0.9800 no
  C1 H1C . . 0.9800 no
  C3 H3 . . 0.9500 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 H7A . . 0.9800 no
  C7 H7B . . 0.9800 no
  C7 H7C . . 0.9800 no
  C9 H9 . . 0.9500 no
  C11 H11A . . 0.9800 no
  C11 H11B . . 0.9800 no
  C11 H11C . . 0.9800 no
_cod_database_code 2014621