#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012302.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_2012302
loop_
_publ_author_name
'Liu, Xiaoming'
'Kilner, Colin A.'
'Thornton-Pett, Mark'
'Halcrow, Malcolm A.'
_publ_section_title
;
Two complexes of CuBr~2~ with 5-tert-butylpyrazole
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1253
_journal_page_last               1255
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Br2 (C7 H12 N2)4]'
_chemical_formula_moiety         'C28 H48 Br2 Cu N8'
_chemical_formula_sum            'C28 H48 Br2 Cu N8'
_chemical_formula_weight         720.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8260(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5985(3)
_cell_length_b                   11.9918(2)
_cell_length_c                   15.9131(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3518.24(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.359
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012302
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'
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 .2500 .2500 .0000 .03027(10) Uani d S 1 . . Cu
N2 .35090(8) .31214(12) .05144(9) .0314(3) Uani d . 1 . . N
N3 .41078(8) .24737(13) .06997(10) .0303(3) Uani d . 1 . . N
H3 .4028(11) .1775(18) .0576(13) .031(5) Uiso d . 1 . . H
C4 .47233(9) .30750(15) .09398(12) .0331(4) Uani d . 1 . . C
C5 .45117(11) .41710(17) .09161(17) .0488(5) Uani d . 1 . . C
H5 .4812 .4794 .1052 .059 Uiso calc R 1 . . H
C6 .37558(11) .41606(17) .06466(15) .0457(5) Uani d . 1 . . C
H6 .3466 .4793 .0570 .055 Uiso calc R 1 . . H
C7 .54601(10) .25549(16) .11226(13) .0381(4) Uani d . 1 . . C
C8 .56461(15) .2589(3) .02676(18) .0686(8) Uani d . 1 . . C
H8A .6115 .2261 .0376 .082 Uiso calc R 1 . . H
H8B .5652 .3349 .0081 .082 Uiso calc R 1 . . H
H8C .5289 .2178 -.0192 .082 Uiso calc R 1 . . H
C9 .60229(13) .3221(2) .18558(18) .0640(7) Uani d . 1 . . C
H9A .6493 .2893 .1976 .077 Uiso calc R 1 . . H
H9B .5898 .3210 .2389 .077 Uiso calc R 1 . . H
H9C .6030 .3978 .1662 .077 Uiso calc R 1 . . H
C10 .54679(14) .1342(2) .1417(2) .0708(8) Uani d . 1 . . C
H10A .5943 .1034 .1531 .085 Uiso calc R 1 . . H
H10B .5120 .0922 .0953 .085 Uiso calc R 1 . . H
H10C .5346 .1308 .1952 .085 Uiso calc R 1 . . H
N11 .24815(8) .20208(12) .11981(9) .0303(3) Uani d . 1 . . N
N12 .20697(8) .25908(12) .15857(10) .0284(3) Uani d . 1 . . N
H12 .1929(11) .3200(18) .1395(13) .031(5) Uiso d . 1 . . H
C13 .19824(9) .20293(14) .22722(10) .0282(3) Uani d . 1 . . C
C14 .23621(11) .10438(16) .23377(12) .0370(4) Uani d . 1 . . C
H14 .2411 .0475 .2751 .044 Uiso calc R 1 . . H
C15 .26576(10) .10787(16) .16548(12) .0363(4) Uani d . 1 . . C
H15 .2940 .0517 .1536 .044 Uiso calc R 1 . . H
C16 .15555(10) .24795(15) .28280(12) .0346(4) Uani d . 1 . . C
C17 .11354(12) .35283(18) .24082(14) .0451(5) Uani d . 1 . . C
H17A .0869 .3796 .2774 .054 Uiso calc R 1 . . H
H17B .0804 .3356 .1823 .054 Uiso calc R 1 . . H
H17C .1469 .4093 .2364 .054 Uiso calc R 1 . . H
C18 .10189(17) .1578(2) .2878(2) .0751(9) Uani d . 1 . . C
H18A .0738 .1845 .3227 .090 Uiso calc R 1 . . H
H18B .1280 .0921 .3151 .090 Uiso calc R 1 . . H
H18C .0701 .1402 .2286 .090 Uiso calc R 1 . . H
C19 .20784(15) .2747(2) .37618(14) .0625(7) Uani d . 1 . . C
H19A .1812 .3036 .4120 .075 Uiso calc R 1 . . H
H19B .2424 .3293 .3721 .075 Uiso calc R 1 . . H
H19C .2329 .2080 .4032 .075 Uiso calc R 1 . . H
Br20 .181354(10) .468494(13) .023977(11) .03249(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 .02651(16) .04470(19) .02063(15) -.00107(12) .00933(11) .00212(11)
N2 .0284(7) .0351(7) .0308(7) .0029(6) .0102(6) -.0009(6)
N3 .0290(7) .0309(8) .0314(7) .0022(6) .0108(6) .0003(6)
C4 .0300(8) .0380(9) .0322(8) .0014(7) .0115(7) -.0002(7)
C5 .0348(10) .0371(10) .0706(14) -.0033(8) .0131(9) -.0069(10)
C6 .0356(10) .0357(10) .0624(13) .0052(8) .0122(9) -.0059(9)
C7 .0307(9) .0458(10) .0393(10) .0065(8) .0136(8) .0020(8)
C8 .0549(15) .108(2) .0508(14) .0288(15) .0284(11) .0071(14)
C9 .0361(11) .0804(17) .0656(15) .0069(11) .0042(10) -.0158(13)
C10 .0458(13) .0585(14) .111(2) .0187(11) .0306(14) .0262(15)
N11 .0327(7) .0366(7) .0237(6) .0043(6) .0125(6) .0010(6)
N12 .0338(8) .0285(7) .0265(7) .0039(6) .0148(6) .0029(6)
C13 .0307(8) .0318(8) .0231(7) -.0028(6) .0102(6) .0002(6)
C14 .0502(11) .0332(9) .0317(9) .0072(8) .0191(8) .0077(7)
C15 .0454(10) .0367(9) .0299(8) .0127(8) .0166(7) .0041(7)
C16 .0393(10) .0388(9) .0319(9) .0029(7) .0201(8) .0026(7)
C17 .0479(11) .0497(11) .0441(11) .0141(9) .0237(9) .0035(9)
C18 .092(2) .0581(14) .111(2) -.0127(14) .082(2) -.0027(15)
C19 .0680(16) .0860(17) .0318(10) .0301(13) .0146(10) -.0101(11)
Br20 .04245(13) .02641(11) .03100(11) .00415(6) .01558(8) .00061(6)
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 . 2.0094(14) yes
Cu1 N11 . 2.0032(14) yes
Cu1 Br20 . 3.02801(16) yes
N2 C6 . 1.328(3) ?
N2 N3 . 1.354(2) ?
N3 C4 . 1.345(2) ?
N3 H3 . .86(2) ?
C4 C5 . 1.375(3) ?
C4 C7 . 1.508(2) ?
C5 C6 . 1.396(3) ?
C5 H5 . .9300 ?
C6 H6 . .9300 ?
C7 C8 . 1.524(3) ?
C7 C10 . 1.526(3) ?
C7 C9 . 1.531(3) ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?
C8 H8C . .9600 ?
C9 H9A . .9600 ?
C9 H9B . .9600 ?
C9 H9C . .9600 ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
N11 C15 . 1.324(2) ?
N11 N12 . 1.355(2) ?
N12 C13 . 1.343(2) ?
N12 H12 . .80(2) ?
C13 C14 . 1.382(3) ?
C13 C16 . 1.509(2) ?
C14 C15 . 1.395(3) ?
C14 H14 . .9300 ?
C15 H15 . .9300 ?
C16 C19 . 1.526(3) ?
C16 C17 . 1.527(3) ?
C16 C18 . 1.528(3) ?
C17 H17A . .9600 ?
C17 H17B . .9600 ?
C17 H17C . .9600 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
Br20 H3 7 2.45(2) ?
Br20 H12 . 2.51(2) ?