#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007432.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_2007432
loop_
_publ_author_name
'Jin, Qiong-Hua'
'Long, De-Liang'
'Wang, Yu-Xian'
'Xin, Xin-Quan'
_publ_section_title
;
Di-\m-bromo-1:2\k^4^Br-bis(quinoline)-1\kN,2\kN-bis(triphenylphosphine)-
1\kP,2\kP-dicopper(I)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               949
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 Br2 (C9 H7 N1)2 (C18 H15 P1)2]'
_chemical_formula_moiety         'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_sum            'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_weight         1069.76
_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                 110.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.823(4)
_cell_length_b                   18.170(2)
_cell_length_c                   11.429(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4825(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.473
_refine_ls_R_factor_obs          .036
_refine_ls_wR_factor_obs         .072
_[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               2007432
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_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
Br .0381(3) .0444(3) .0349(2) .0045(2) .0114(2) .0059(2)
Cu .0401(3) .0388(3) .0424(3) -.0026(3) .0143(2) -.0006(3)
P .0326(6) .0405(6) .0343(6) -.0014(6) .0113(5) -.0014(6)
N .049(2) .038(2) .048(2) .000(2) .019(2) -.005(2)
C1 .041(3) .044(3) .041(3) -.001(2) .010(2) -.003(2)
C2 .076(4) .048(3) .072(4) -.011(3) .041(3) -.009(3)
C3 .116(5) .063(4) .086(4) -.005(4) .056(4) -.022(3)
C4 .101(5) .046(3) .091(5) -.011(3) .030(4) -.016(3)
C5 .113(5) .054(3) .091(5) -.038(3) .049(4) -.008(3)
C6 .077(4) .057(3) .066(4) -.021(3) .034(3) -.004(3)
C7 .035(2) .039(2) .037(2) -.003(2) .011(2) .000(2)
C8 .043(3) .080(4) .048(3) .008(3) .018(2) .016(3)
C9 .050(3) .098(4) .043(3) .002(3) .001(3) .026(3)
C10 .060(3) .073(4) .038(3) -.005(3) .019(3) -.001(3)
C11 .063(3) .077(3) .050(3) .007(3) .034(3) .001(3)
C12 .042(3) .081(3) .037(3) .011(3) .014(2) .003(3)
C13 .040(3) .053(3) .040(3) .008(2) .019(2) .010(2)
C14 .034(3) .104(4) .030(2) .001(3) .007(2) -.003(3)
C15 .050(4) .140(6) .040(3) .011(4) .014(3) .003(4)
C16 .042(4) .145(7) .071(4) .031(4) .013(3) .050(5)
C17 .078(5) .067(4) .127(6) .035(4) .029(4) .033(4)
C18 .047(3) .069(4) .094(4) .009(3) .011(3) .017(3)
C19 .061(3) .051(3) .048(3) .006(3) .011(3) -.011(3)
C20 .076(4) .066(4) .062(4) .004(3) .004(3) -.028(3)
C21 .070(4) .054(3) .078(4) -.011(3) .024(3) -.034(3)
C22 .056(3) .039(3) .077(4) .006(2) .037(3) -.002(3)
C23 .098(5) .048(3) .091(5) .013(3) .039(4) -.003(3)
C24 .130(6) .047(4) .113(6) .039(4) .050(5) .024(4)
C25 .122(6) .076(4) .057(4) .037(4) .015(4) .014(3)
C26 .082(4) .046(3) .064(4) .016(3) .020(3) -.001(3)
C27 .049(3) .036(3) .050(3) .002(2) .024(2) -.001(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_disorder_group
_atom_site_type_symbol
Br .20663(2) .27812(2) .83425(4) .03952(14) Uani d . 1 . Br
Cu .19668(2) .28464(3) 1.04596(5) .0405(2) Uani d . 1 . Cu
P .12448(4) .22249(6) 1.07008(10) .0359(3) Uani d . 1 . P
N .2111(2) .3909(2) 1.1139(3) .0441(9) Uani d . 1 . N
C1 .1147(2) .1269(2) 1.0148(4) .0428(11) Uani d . 1 . C
C2 .1370(2) .1079(3) .9239(4) .0613(14) Uani d . 1 . C
H2 .1580 .1421 .8969 .078(4) Uiso calc R 1 . H
C3 .1280(3) .0377(3) .8733(5) .083(2) Uani d . 1 . C
H3 .1429 .0248 .8119 .078(4) Uiso calc R 1 . H
C4 .0974(3) -.0126(3) .9134(6) .080(2) Uani d . 1 . C
H4 .0910 -.0594 .8783 .078(4) Uiso calc R 1 . H
C5 .0763(3) .0054(3) 1.0039(6) .082(2) Uani d . 1 . C
H5 .0562 -.0295 1.0318 .078(4) Uiso calc R 1 . H
C6 .0845(2) .0747(3) 1.0548(5) .0643(14) Uani d . 1 . C
H6 .0696 .0867 1.1166 .078(4) Uiso calc R 1 . H
C7 .1278(2) .2148(2) 1.2322(4) .0375(10) Uani d . 1 . C
C8 .1804(2) .1992(3) 1.3222(4) .0562(13) Uani d . 1 . C
H8 .2124 .1919 1.2993 .078(4) Uiso calc R 1 . H
C9 .1856(2) .1945(3) 1.4471(4) .068(2) Uani d . 1 . C
H9 .2212 .1835 1.5070 .078(4) Uiso calc R 1 . H
C10 .1398(2) .2056(3) 1.4834(4) .0568(13) Uani d . 1 . C
H10 .1440 .2027 1.5674 .078(4) Uiso calc R 1 . H
C11 .0879(2) .2212(3) 1.3957(4) .0596(13) Uani d . 1 . C
H11 .0563 .2293 1.4199 .078 Uiso calc R 1 . H
C12 .0813(2) .2249(3) 1.2711(4) .0534(12) Uani d . 1 . C
H12 .0452 .2345 1.2120 .078(4) Uiso calc R 1 . H
C13 .0536(2) .2641(2) .9915(4) .0431(11) Uani d . 1 . C
C14 .0074(2) .2282(3) .9071(4) .0569(13) Uani d . 1 . C
H14 .0105 .1788 .8893 .078(4) Uiso calc R 1 . H
C15 -.0434(2) .2648(4) .8490(5) .077(2) Uani d . 1 . C
H15 -.0741 .2402 .7907 .078(4) Uiso calc R 1 . H
C16 -.0492(2) .3357(4) .8754(6) .088(2) Uani d . 1 . C
H16 -.0840 .3597 .8367 .078(4) Uiso calc R 1 . H
C17 -.0044(3) .3724(3) .9585(6) .092(2) Uani d . 1 . C
H17 -.0088 .4216 .9759 .078(4) Uiso calc R 1 . H
C18 .0480(2) .3378(3) 1.0180(5) .074(2) Uani d . 1 . C
H18 .0787 .3633 1.0744 .078(4) Uiso calc R 1 . H
C19 .2463(2) .3993(3) 1.2300(4) .0556(13) Uani d . 1 . C
H19 .2640 .3575 1.2736 .078(4) Uiso calc R 1 . H
C20 .2587(2) .4665(3) 1.2918(5) .073(2) Uani d . 1 . C
H20 .2836 .4688 1.3746 .078(4) Uiso calc R 1 . H
C21 .2349(2) .5270(3) 1.2319(5) .068(2) Uani d . 1 . C
H21 .2432 .5721 1.2727 .078(4) Uiso calc R 1 . H
C22 .1976(2) .5238(2) 1.1080(5) .0537(13) Uani d . 1 . C
C23 .1705(3) .5846(3) 1.0389(6) .077(2) Uani d . 1 . C
H23 .1775 .6309 1.0757 .078(4) Uiso calc R 1 . H
C24 .1346(3) .5782(3) .9208(7) .094(2) Uani d . 1 . C
H24 .1179 .6200 .8757 .078(4) Uiso calc R 1 . H
C25 .1218(3) .5077(3) .8636(5) .089(2) Uani d . 1 . C
H25 .0959 .5035 .7820 .078(4) Uiso calc R 1 . H
C26 .1473(2) .4460(3) .9281(5) .0654(15) Uani d . 1 . C
H26 .1389 .4000 .8905 .078(4) Uiso calc R 1 . H
C27 .1858(2) .4526(2) 1.0504(4) .0436(11) Uani d . 1 . C
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
Br Cu . 2.5200(7) ?
Br Cu 7_557 2.5731(7) ?
Cu N . 2.065(3) ?
Cu P . 2.2160(12) ?
Cu Br 7_557 2.5731(7) ?
P C7 . 1.830(4) ?
P C13 . 1.833(4) ?
P C1 . 1.834(4) ?
N C19 . 1.315(5) ?
N C27 . 1.363(5) ?
C1 C2 . 1.382(5) ?
C1 C6 . 1.384(6) ?
C2 C3 . 1.386(6) ?
C3 C4 . 1.367(7) ?
C4 C5 . 1.353(7) ?
C5 C6 . 1.373(6) ?
C7 C8 . 1.377(6) ?
C7 C12 . 1.386(5) ?
C8 C9 . 1.390(6) ?
C9 C10 . 1.356(6) ?
C10 C11 . 1.355(6) ?
C11 C12 . 1.377(6) ?
C13 C14 . 1.376(6) ?
C13 C18 . 1.391(6) ?
C14 C15 . 1.371(7) ?
C15 C16 . 1.343(8) ?
C16 C17 . 1.357(8) ?
C17 C18 . 1.387(7) ?
C19 C20 . 1.390(6) ?
C20 C21 . 1.319(6) ?
C21 C22 . 1.394(7) ?
C22 C23 . 1.387(7) ?
C22 C27 . 1.433(6) ?
C23 C24 . 1.335(7) ?
C24 C25 . 1.422(7) ?
C25 C26 . 1.368(6) ?
C26 C27 . 1.394(6) ?