#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012791.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_2012791
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m424
_journal_page_last  m426
_publ_section_title
;
[2,6-Bis-(3,5-dimethylpyrazol-1-ylmethyl)pyridine]iodocopper(I)
dichloromethane solvate
;
loop_
_publ_author_name
  'Halcrow, Malcolm A.'
  'Kilner, Colin A.'
_chemical_formula_moiety  'C17 H21 Cu I N5 , C H2 Cl2'
_chemical_formula_sum  'C18 H23 Cl2 Cu I N5'
_chemical_formula_iupac  '[Cu (C17 H21 N5) I] , C H2 Cl2'
_chemical_formula_weight  570.75
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.4293(2)
_cell_length_b  18.8330(3)
_cell_length_c  13.9401(3)
_cell_angle_alpha  90
_cell_angle_beta  95.4144(9)
_cell_angle_gamma  90
_cell_volume  2203.10(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.721
_diffrn_ambient_temperature  150(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
  Cu1 0.51095(5) 0.18862(2) 0.46630(3) 0.03151(11) Uani d . 1 . . Cu
  N2 0.3355(3) 0.19711(13) 0.56793(19) 0.0293(6) Uani d . 1 . . N
  C3 0.3750(4) 0.17141(17) 0.6562(2) 0.0320(7) Uani d . 1 . . C
  C4 0.2618(5) 0.14691(17) 0.7153(2) 0.0381(8) Uani d . 1 . . C
  H4 0.2928 0.1303 0.7787 0.046 Uiso calc R 1 . . H
  C5 0.1039(5) 0.14746(19) 0.6791(3) 0.0410(8) Uani d . 1 . . C
  H5 0.0246 0.1294 0.7167 0.049 Uiso calc R 1 . . H
  C6 0.0608(4) 0.17437(19) 0.5877(3) 0.0371(8) Uani d . 1 . . C
  H6 -0.0476 0.1752 0.5620 0.045 Uiso calc R 1 . . H
  C7 0.1797(4) 0.19988(16) 0.5350(2) 0.0311(7) Uani d . 1 . . C
  C8 0.5518(4) 0.16925(17) 0.6869(2) 0.0337(7) Uani d . 1 . . C
  H8A 0.6018 0.2141 0.6681 0.040 Uiso calc R 1 . . H
  H8B 0.5693 0.1647 0.7578 0.040 Uiso calc R 1 . . H
  N9 0.6260(3) 0.10925(13) 0.64148(19) 0.0304(6) Uani d . 1 . . N
  N10 0.6274(3) 0.10799(14) 0.54295(19) 0.0320(6) Uani d . 1 . . N
  C11 0.6951(4) 0.04590(17) 0.5239(2) 0.0352(7) Uani d . 1 . . C
  C12 0.7370(4) 0.00841(17) 0.6097(3) 0.0379(8) Uani d . 1 . . C
  H12 0.7884 -0.0365 0.6159 0.045 Uiso calc R 1 . . H
  C13 0.6890(4) 0.04951(17) 0.6823(2) 0.0345(7) Uani d . 1 . . C
  C14 0.7207(5) 0.0253(2) 0.4233(3) 0.0467(9) Uani d . 1 . . C
  H14A 0.6292 -0.0024 0.3954 0.070 Uiso calc R 1 . . H
  H14B 0.8177 -0.0035 0.4237 0.070 Uiso calc R 1 . . H
  H14C 0.7322 0.0681 0.3846 0.070 Uiso calc R 1 . . H
  C15 0.6991(5) 0.03729(19) 0.7887(3) 0.0450(9) Uani d . 1 . . C
  H15A 0.7612 0.0755 0.8219 0.067 Uiso calc R 1 . . H
  H15B 0.7513 -0.0084 0.8040 0.067 Uiso calc R 1 . . H
  H15C 0.5916 0.0367 0.8099 0.067 Uiso calc R 1 . . H
  C16 0.1436(4) 0.23617(18) 0.4385(2) 0.0327(7) Uani d . 1 . . C
  H16A 0.0275 0.2451 0.4281 0.039 Uiso calc R 1 . . H
  H16B 0.1981 0.2828 0.4406 0.039 Uiso calc R 1 . . H
  N17 0.1925(3) 0.19558(14) 0.35672(19) 0.0296(6) Uani d . 1 . . N
  N18 0.3515(3) 0.18284(14) 0.34892(19) 0.0294(6) Uani d . 1 . . N
  C19 0.3597(4) 0.15873(16) 0.2598(2) 0.0297(7) Uani d . 1 . . C
  C20 0.2077(4) 0.15690(17) 0.2097(2) 0.0319(7) Uani d . 1 . . C
  H20 0.1815 0.1417 0.1451 0.038 Uiso calc R 1 . . H
  C21 0.1040(4) 0.18142(17) 0.2725(2) 0.0319(7) Uani d . 1 . . C
  C22 0.5156(4) 0.13862(19) 0.2251(2) 0.0376(8) Uani d . 1 . . C
  H22A 0.6024 0.1602 0.2669 0.056 Uiso calc R 1 . . H
  H22B 0.5197 0.1556 0.1589 0.056 Uiso calc R 1 . . H
  H22C 0.5270 0.0868 0.2267 0.056 Uiso calc R 1 . . H
  C23 -0.0727(4) 0.1919(2) 0.2592(3) 0.0415(8) Uani d . 1 . . C
  H23A -0.1239 0.1602 0.3027 0.062 Uiso calc R 1 . . H
  H23B -0.1120 0.1812 0.1924 0.062 Uiso calc R 1 . . H
  H23C -0.0980 0.2413 0.2739 0.062 Uiso calc R 1 . . H
  I24 0.70038(3) 0.298734(11) 0.468411(15) 0.03209(8) Uani d . 1 . . I
  C25 0.2328(6) 0.5044(3) 0.4579(3) 0.0653(13) Uani d . 1 . . C
  H25A 0.3020 0.5469 0.4646 0.078 Uiso calc R 1 . . H
  H25B 0.1616 0.5058 0.5104 0.078 Uiso calc R 1 . . H
  Cl26 0.35156(13) 0.42967(5) 0.47268(7) 0.0539(3) Uani d . 1 . . Cl
  Cl27 0.11705(18) 0.50934(7) 0.34865(10) 0.0807(4) Uani d . 1 . . Cl
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
  Cu1 0.0307(2) 0.0356(2) 0.0275(2) 0.00043(16) -0.00129(16) 0.00046(16)
  N2 0.0340(15) 0.0283(14) 0.0254(13) 0.0024(11) 0.0006(11) -0.0005(10)
  C3 0.041(2) 0.0256(15) 0.0288(16) 0.0039(13) 0.0006(14) -0.0037(13)
  C4 0.053(2) 0.0318(17) 0.0302(17) 0.0091(15) 0.0075(16) 0.0039(14)
  C5 0.044(2) 0.0411(19) 0.0401(19) 0.0014(16) 0.0156(16) 0.0042(16)
  C6 0.035(2) 0.0375(18) 0.0400(19) 0.0030(14) 0.0078(15) -0.0004(15)
  C7 0.0356(18) 0.0305(16) 0.0274(16) 0.0007(13) 0.0041(14) -0.0032(12)
  C8 0.043(2) 0.0290(16) 0.0273(16) 0.0049(14) -0.0047(14) -0.0034(13)
  N9 0.0346(15) 0.0276(13) 0.0276(13) 0.0030(11) -0.0044(11) -0.0013(11)
  N10 0.0346(15) 0.0306(14) 0.0299(14) 0.0007(11) -0.0010(11) -0.0016(11)
  C11 0.0376(19) 0.0300(16) 0.0374(19) -0.0001(14) 0.0012(15) -0.0013(14)
  C12 0.043(2) 0.0263(16) 0.044(2) 0.0019(14) 0.0006(16) 0.0015(14)
  C13 0.0363(19) 0.0273(16) 0.0384(18) 0.0000(13) -0.0037(14) 0.0018(13)
  C14 0.056(2) 0.042(2) 0.043(2) 0.0095(17) 0.0096(18) -0.0034(17)
  C15 0.061(3) 0.0367(19) 0.0354(19) 0.0074(17) -0.0022(17) 0.0060(15)
  C16 0.0318(18) 0.0369(17) 0.0293(17) 0.0029(14) 0.0014(14) 0.0003(14)
  N17 0.0280(14) 0.0356(15) 0.0246(13) 0.0001(11) 0.0000(11) 0.0004(10)
  N18 0.0266(14) 0.0339(14) 0.0277(14) -0.0001(11) 0.0022(11) 0.0001(11)
  C19 0.0340(17) 0.0285(15) 0.0266(15) -0.0023(13) 0.0025(13) 0.0013(12)
  C20 0.0360(18) 0.0327(16) 0.0263(16) -0.0035(14) -0.0004(13) 0.0025(13)
  C21 0.0303(17) 0.0336(16) 0.0307(17) -0.0019(13) -0.0034(13) 0.0036(13)
  C22 0.0327(19) 0.046(2) 0.0346(18) 0.0010(15) 0.0044(14) -0.0034(15)
  C23 0.0303(19) 0.058(2) 0.0351(19) 0.0000(16) -0.0024(15) 0.0021(16)
  I24 0.03550(14) 0.03025(13) 0.03025(13) -0.00117(8) 0.00163(9) -0.00020(8)
  C25 0.052(3) 0.084(4) 0.058(3) 0.005(2) -0.006(2) -0.016(2)
  Cl26 0.0678(7) 0.0451(5) 0.0468(5) -0.0007(5) -0.0042(5) -0.0025(4)
  Cl27 0.0855(9) 0.0654(7) 0.0838(9) 0.0204(7) -0.0312(7) -0.0147(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
  Cu1 N2 . 2.148(3) Yes
  Cu1 N10 . 2.052(3) Yes
  Cu1 N18 . 2.020(3) Yes
  Cu1 I24 . 2.6157(5) Yes
  N2 C3 . 1.335(4) ?
  N2 C7 . 1.350(4) ?
  C3 C4 . 1.397(5) ?
  C3 C8 . 1.512(5) ?
  C4 C5 . 1.379(5) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.388(5) ?
  C5 H5 . 0.9500 ?
  C6 C7 . 1.384(5) ?
  C6 H6 . 0.9500 ?
  C7 C16 . 1.513(4) ?
  C8 N9 . 1.464(4) ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  N9 C13 . 1.347(4) ?
  N9 N10 . 1.375(4) ?
  N10 C11 . 1.339(4) ?
  C11 C12 . 1.404(5) ?
  C11 C14 . 1.491(5) ?
  C12 C13 . 1.366(5) ?
  C12 H12 . 0.9500 ?
  C13 C15 . 1.495(5) ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?
  C16 N17 . 1.464(4) ?
  C16 H16A . 0.9900 ?
  C16 H16B . 0.9900 ?
  N17 C21 . 1.356(4) ?
  N17 N18 . 1.376(4) ?
  N18 C19 . 1.330(4) ?
  C19 C20 . 1.400(5) ?
  C19 C22 . 1.491(5) ?
  C20 C21 . 1.374(5) ?
  C20 H20 . 0.9500 ?
  C21 C23 . 1.497(5) ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?
  C23 H23A . 0.9800 ?
  C23 H23B . 0.9800 ?
  C23 H23C . 0.9800 ?
  C25 Cl26 . 1.728(5) ?
  C25 Cl27 . 1.731(4) ?
  C25 H25A . 0.9900 ?
  C25 H25B . 0.9900 ?