#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012301.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_2012301
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1253
_journal_page_last  1255
_publ_section_title
;
Two complexes of CuBr~2~ with 5-tert-butylpyrazole
;
loop_
_publ_author_name
  'Liu, Xiaoming'
  'Kilner, Colin A.'
  'Thornton-Pett, Mark'
  'Halcrow, Malcolm A.'
_chemical_formula_moiety  'C14 H24 Br2 Cu N4'
_chemical_formula_sum  'C14 H24 Br2 Cu N4'
_chemical_formula_iupac  '[Cu Br2 (C7 H12 N2)2]'
_chemical_formula_weight  471.73
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, z+1/2'
  'x+1/2, -y, z'
  '-x, -y, z+1/2'
_cell_length_a  17.4947(2)
_cell_length_b  9.87300(10)
_cell_length_c  11.11650(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1920.10(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.632
_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  .291298(15)  .78148(3)  .69315(3)  .02836(7) Uani d . 1 . . Cu
  N2  .21062(12)  .6480(2)  .7179(2)  .0318(5) Uani d . 1 . . N
  N3  .21436(12)  .5639(2)  .8136(2)  .0360(5) Uani d . 1 . . N
  H3  .2530  .5625  .8643  .043 Uiso calc R 1 . . H
  C4  .15308(14)  .4826(2)  .8236(3)  .0330(5) Uani d . 1 . . C
  C5  .10668(14)  .5156(3)  .7265(3)  .0374(6) Uani d . 1 . . C
  H5  .0588  .4761  .7067  .045 Uiso calc R 1 . . H
  C6  .14435(15)  .6187(3)  .6638(3)  .0354(5) Uani d . 1 . . C
  H6  .1256  .6616  .5932  .042 Uiso calc R 1 . . H
  C7  .14560(16)  .3788(3)  .9217(3)  .0389(6) Uani d . 1 . . C
  C8  .21347(18)  .3871(4) 1.0082(4)  .0515(8) Uani d . 1 . . C
  H8A  .2079  .3183 1.0711  .062 Uiso calc R 1 . . H
  H8B  .2150  .4772 1.0452  .062 Uiso calc R 1 . . H
  H8C  .2610  .3712  .9638  .062 Uiso calc R 1 . . H
  C9  .07223(17)  .4072(4)  .9930(3)  .0517(7) Uani d . 1 . . C
  H9A  .0668  .3399 1.0572  .062 Uiso calc R 1 . . H
  H9B  .0281  .4017  .9390  .062 Uiso calc R 1 . . H
  H9C  .0749  .4980 1.0283  .062 Uiso calc R 1 . . H
  C10  .1408(3)  .2378(3)  .8645(4)  .0612(10) Uani d . 1 . . C
  H10A  .1363  .1692  .9278  .073 Uiso calc R 1 . . H
  H10B  .1871  .2208  .8172  .073 Uiso calc R 1 . . H
  H10C  .0960  .2332  .8118  .073 Uiso calc R 1 . . H
  N11  .34337(11)  .9503(2)  .73202(18)  .0292(4) Uani d . 1 A . N
  N12  .39656(11)  .9593(2)  .82064(19)  .0283(4) Uani d . 1 A . N
  H12  .4177  .8884  .8553  .034 Uiso calc R 1 . . H
  C13  .41341(14) 1.0869(2)  .8495(2)  .0302(5) Uani d D 1 . . C
  C14  .36924(18) 1.1676(3)  .7743(3)  .0407(6) Uani d . 1 A . C
  H14  .3680 1.2637  .7716  .049 Uiso calc R 1 . . H
  C15  .32725(16) 1.0785(3)  .7038(3)  .0382(6) Uani d . 1 . . C
  H15  .2918 1.1053  .6437  .046 Uiso calc R 1 A . H
  C16A  .4689(9) 1.1279(16)  .9470(14)  .037(8) Uiso d PD  .33333 A 1 C
  C17A  .4928(7)  .9985(11) 1.0186(10)  .041(3) Uiso d PD  .33333 A 1 C
  H17A  .4483  .9622 1.0612  .061 Uiso calc PR  .33333 A 1 H
  H17B  .5327 1.0221 1.0768  .061 Uiso calc PR  .33333 A 1 H
  H17C  .5124  .9302  .9626  .061 Uiso calc PR  .33333 A 1 H
  C18A  .5414(6) 1.1814(13)  .8817(12)  .052(3) Uiso d PD  .33333 A 1 C
  H18A  .5643 1.1080  .8344  .079 Uiso calc PR  .33333 A 1 H
  H18B  .5784 1.2137  .9413  .079 Uiso calc PR  .33333 A 1 H
  H18C  .5273 1.2561  .8281  .079 Uiso calc PR  .33333 A 1 H
  C19A  .4339(9) 1.2289(14) 1.0317(13)  .065(6) Uiso d PD  .33333 A 1 C
  H19A  .4183 1.3096  .9867  .097 Uiso calc PR  .33333 A 1 H
  H19B  .4714 1.2544 1.0930  .097 Uiso calc PR  .33333 A 1 H
  H19C  .3891 1.1885 1.0706  .097 Uiso calc PR  .33333 A 1 H
  C16B  .4765(7) 1.1257(12)  .9346(11)  .032(4) Uiso d PD  .33333 A 2 C
  C17B  .4739(8) 1.0297(12) 1.0426(10)  .044(3) Uiso d PD  .33333 A 2 C
  H17D  .4216 1.0252 1.0738  .066 Uiso calc PR  .33333 A 2 H
  H17E  .5083 1.0632 1.1056  .066 Uiso calc PR  .33333 A 2 H
  H17F  .4903  .9390 1.0174  .066 Uiso calc PR  .33333 A 2 H
  C18B  .5525(5) 1.1297(11)  .8700(11)  .037(3) Uiso d PD  .33333 A 2 C
  H18D  .5629 1.0409  .8341  .055 Uiso calc PR  .33333 A 2 H
  H18E  .5931 1.1522  .9273  .055 Uiso calc PR  .33333 A 2 H
  H18F  .5508 1.1985  .8065  .055 Uiso calc PR  .33333 A 2 H
  C19B  .4580(6) 1.2696(10)  .9858(11)  .049(3) Uiso d PD  .33333 A 2 C
  H19D  .4590 1.3360  .9203  .074 Uiso calc PR  .33333 A 2 H
  H19E  .4962 1.2941 1.0465  .074 Uiso calc PR  .33333 A 2 H
  H19F  .4071 1.2688 1.0227  .074 Uiso calc PR  .33333 A 2 H
  C16C  .4693(7) 1.1147(13)  .9533(11)  .030(5) Uiso d PD  .33333 A 3 C
  C17C  .4749(8)  .9973(12) 1.0404(10)  .033(3) Uiso d PD  .33333 A 3 C
  H17G  .5106 1.0204 1.1053  .050 Uiso calc PR  .33333 A 3 H
  H17H  .4935  .9168  .9978  .050 Uiso calc PR  .33333 A 3 H
  H17I  .4244  .9785 1.0745  .050 Uiso calc PR  .33333 A 3 H
  C18C  .5494(6) 1.1437(13)  .9003(12)  .039(3) Uiso d PD  .33333 A 3 C
  H18G  .5475 1.2269  .8522  .059 Uiso calc PR  .33333 A 3 H
  H18H  .5651 1.0678  .8492  .059 Uiso calc PR  .33333 A 3 H
  H18I  .5862 1.1549  .9659  .059 Uiso calc PR  .33333 A 3 H
  C19C  .4435(7) 1.2486(11) 1.0142(11)  .028(2) Uiso d PD  .33333 A 3 C
  H19G  .4373 1.3191  .9529  .042 Uiso calc PR  .33333 A 3 H
  H19H  .4822 1.2771 1.0727  .042 Uiso calc PR  .33333 A 3 H
  H19I  .3947 1.2341 1.0554  .042 Uiso calc PR  .33333 A 3 H
  Br20  .391135(14)  .63896(2)  .78137(3)  .03398(7) Uani d . 1 . . Br
  Br21  .243097(17)  .85958(3)  .50569(3)  .04032(8) Uani d . 1 . . Br
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  .02511(13)  .03068(13)  .02930(13)  -.00248(10)  -.00408(12)
  .00108(12)
  N2  .0290(10)  .0337(10)  .0327(12)  -.0030(7)  -.0058(9)  .0012(8)
  N3  .0312(10)  .0373(11)  .0395(12)  -.0091(8)  -.0092(9)  .0045(9)
  C4  .0285(11)  .0291(11)  .0415(14)  -.0050(9)  -.0015(10)  -.0036(10)
  C5  .0288(12)  .0382(13)  .0451(15)  -.0064(10)  -.0080(10)  -.0040(12)
  C6  .0289(12)  .0375(12)  .0399(14)  -.0019(10)  -.0066(10)  -.0032(11)
  C7  .0354(13)  .0357(13)  .0457(15)  -.0095(10)  -.0050(13)  .0014(12)
  C8  .0435(16)  .0523(17)  .059(2)  -.0136(13)  -.0127(16)  .0166(17)
  C9  .0412(15)  .073(2)  .0408(16)  -.0105(15)  -.0026(13)  .0050(16)
  C10  .086(3)  .0321(14)  .066(2)  -.0157(16)  .0002(19)  .0008(14)
  N11  .0276(9)  .0349(10)  .0252(9)  -.0023(8)  -.0046(8)  .0027(8)
  N12  .0259(9)  .0314(10)  .0277(10)  -.0027(7)  -.0024(8)  .0019(8)
  C13  .0297(11)  .0326(11)  .0281(11)  -.0045(9)  .0011(10)  -.0005(10)
  C14  .0510(15)  .0292(11)  .0420(15)  -.0020(11)  -.0066(14)  .0040(12)
  C15  .0452(14)  .0327(12)  .0368(13)  .0000(10)  -.0107(12)  .0055(11)
  Br20  .02716(12)  .03378(12)  .04101(15)  .00362(8)  -.00407(10)
  -.00189(11)
  Br21  .03937(14)  .04965(15)  .03193(14)  -.00396(10)  -.01137(12)
  .00457(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
  Cu1 N2 . 1.951(2) yes
  Cu1 N11 . 1.948(2) yes
  Cu1 Br20 . 2.4479(4) yes
  Cu1 Br21 . 2.3766(4) yes
  N2 C6 . 1.338(3) ?
  N2 N3 . 1.351(3) ?
  N3 C4 . 1.344(3) ?
  N3 H3 .  .8800 ?
  C4 C5 . 1.389(4) ?
  C4 C7 . 1.503(4) ?
  C5 C6 . 1.398(4) ?
  C5 H5 .  .9500 ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.530(4) ?
  C7 C10 . 1.533(4) ?
  C7 C9 . 1.534(4) ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?
  C9 H9A .  .9800 ?
  C9 H9B .  .9800 ?
  C9 H9C .  .9800 ?
  C10 H10A .  .9800 ?
  C10 H10B .  .9800 ?
  C10 H10C .  .9800 ?
  N11 C15 . 1.334(3) ?
  N11 N12 . 1.358(3) ?
  N12 C13 . 1.333(3) ?
  N12 H12 .  .8800 ?
  C13 C14 . 1.390(4) ?
  C13 C16B . 1.503(11) ?
  C13 C16A . 1.510(14) ?
  C13 C16C . 1.537(12) ?
  C14 C15 . 1.388(4) ?
  C14 H14 .  .9500 ?
  C15 H15 .  .9500 ?
  C16A C19A . 1.502(15) ?
  C16A C18A . 1.554(15) ?
  C16A C17A . 1.562(15) ?
  C17A H17A .  .9800 ?
  C17A H17B .  .9800 ?
  C17A H17C .  .9800 ?
  C18A H18A .  .9800 ?
  C18A H18B .  .9800 ?
  C18A H18C .  .9800 ?
  C19A H19A .  .9800 ?
  C19A H19B .  .9800 ?
  C19A H19C .  .9800 ?
  C16B C18B . 1.512(13) ?
  C16B C17B . 1.530(13) ?
  C16B C19B . 1.565(13) ?
  C17B H17D .  .9800 ?
  C17B H17E .  .9800 ?
  C17B H17F .  .9800 ?
  C18B H18D .  .9800 ?
  C18B H18E .  .9800 ?
  C18B H18F .  .9800 ?
  C19B H19D .  .9800 ?
  C19B H19E .  .9800 ?
  C19B H19F .  .9800 ?
  C16C C17C . 1.514(14) ?
  C16C C18C . 1.547(13) ?
  C16C C19C . 1.552(13) ?
  C17C H17G .  .9800 ?
  C17C H17H .  .9800 ?
  C17C H17I .  .9800 ?
  C18C H18G .  .9800 ?
  C18C H18H .  .9800 ?
  C18C H18I .  .9800 ?
  C19C H19G .  .9800 ?
  C19C H19H .  .9800 ?
  C19C H19I .  .9800 ?