#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010317.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_2010317
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1892
_journal_page_last  1894
_publ_section_title
;
(BEDT-TTF)~3~[CuBr~2~Cl~2~]
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Hebrard, S.'
  'Bravic, G.'
  'Gaultier, J.'
  'Chasseau, D.'
  'Kurmoo, M.'
  'Kanazawa, D.'
  'Day, P.'
_chemical_formula_sum  'C30 H24 Br2 Cl2 Cu S24'
_chemical_formula_weight  1448.3
_symmetry_cell_setting  monoclinic
_cell_length_a  16.895(3)
_cell_length_b  10.108(4)
_cell_length_c  14.150(4)
_cell_angle_alpha  90.
_cell_angle_beta  102.60(2)
_cell_angle_gamma  90.
_cell_volume  2358(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  2.04
_refine_ls_R_factor_obs  0.036
_refine_ls_wR_factor_obs  0.034
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cu .0 .5 .0
  Br(1) -.01984(4) .32965(8) .10958(5)
  Cl(1') -.01890(10)
  .3353(2) .10600(10)
  Br(2) -.02517(4) .66382(8) .11201(5)
  Cl(2') -.02370(10)
  .6587(3) .1083(2)
  S(11) .33294(5) .09750(10)
  .28930(6)
  S(12) .35394(5) -.13530(10)
  .17682(7)
  S(13) .15790(5) .11960(10)
  .21864(7)
  S(14) .18058(5) -.16510(10)
  .08414(6)
  C(15) .3984(2) -.0195(4) .2616(2)
  C(16) .2456(2) .0345(4) .2134(2)
  C(17) .2557(2) -.0748(4) .1613(2)
  C(18) .0817(2) -.0003(4) .1664(2)
  C(19) .0945(2) -.0541(4) .0715(3)
  S(21) .51928(5) .09660(10)
  .39333(6)
  S(22) .54745(5) -.13560(10)
  .28302(7)
  S(23) .68612(5) .12110(10)
  .50542(7)
  S(24) .72093(5) -.15930(10)
  .37272(7)
  C(25) .4793(2) -.0200(4) .3065(2)
  C(26) .6179(2) .0349(4) .4177(2)
  C(27) .6309(2) -.0726(4) .3659(2)
  C(28) .7733(2) .0138(4) .5255(2)
  C(29) .7941(2) -.0398(4) .4342(2)
  S(31) .39359(5) .37500(10)
  .49763(7)
  S(32) .41584(5) .62510(10)
  .39887(7)
  S(33) .21716(5) .35820(10)
  .41969(7)
  S(34) .24459(5) .65840(10)
  .30403(7)
  C(35) .4603(2) .4998(4) .4782(2)
  C(36) .3065(2) .4476(4) .4254(2)
  C(37) .3170(2) .5624(4) .3817(2)
  C(38) .1525(2) .4330(4) .3143(2)
  C(39) .1510(2) .5821(4) .3176(3)
  H(182) .083(2) -.074(4) .212(2)
  H(183) .029(2) .044(4) .154(2)
  H(192) .105(2) .020(4) .030(2)
  H(193) .046(2) -.104(4) .039(2)
  H(282) .820(2) .065(4) .565(2)
  H(283) .761(2) -.062(4) .567(2)
  H(292) .848(2) -.083(4) .451(2)
  H(293) .797(2) .035(4) .389(2)
  H(382) .171(2) .402(4) .254(2)
  H(383) .096(2) .399(4) .308(2)
  H(392) .140(2) .612(4) .380(2)
  H(393) .108(2) .618(4) .264(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Br(1) Cu 2.3890(10)
  yes
  Cl(1') Cu 2.309(2) yes
  Br(1) Cl(1') 0.080(2) yes
  Br(2) Cu 2.3940(10)
  yes
  Cl(2') Cu 2.313(2) yes
  Br(2) Cl(2') 0.081(3) yes
  S(11) C(15) 1.722(4) yes
  S(11) C(16) 1.745(4) yes
  S(12) C(15) 1.726(4) yes
  S(12) C(17) 1.737(4) yes
  S(13) C(16) 1.729(4) yes
  S(13) C(18) 1.805(4) yes
  S(14) C(17) 1.741(4) yes
  S(14) C(19) 1.815(4) yes
  C(15) C(25) 1.376(5) yes
  C(16) C(17) 1.359(5) yes
  C(18) C(19) 1.507(5) yes
  S(21) C(25) 1.730(4) yes
  S(21) C(26) 1.742(4) yes
  S(22) C(25) 1.723(4) yes
  S(22) C(27) 1.746(4) yes
  S(23) C(26) 1.733(4) yes
  S(23) C(28) 1.801(4) yes
  S(24) C(27) 1.740(4) yes
  S(24) C(29) 1.810(4) yes
  C(26) C(27) 1.355(5) yes
  C(28) C(29) 1.511(5) yes
  S(31) C(35) 1.753(4) yes
  S(31) C(36) 1.758(4) yes
  S(32) C(35) 1.749(4) yes
  S(32) C(37) 1.753(4) yes
  S(33) C(36) 1.746(4) yes
  S(33) C(38) 1.811(4) yes
  S(34) C(37) 1.749(4) yes
  S(34) C(39) 1.807(4) yes
  C(36) C(37) 1.345(5) yes
  C(38) C(39) 1.508(6) yes
  C(35) C(35*) 1.3490(10)
  yes
  C(18) H(182) 1.00 no
  C(18) H(183) 0.99 no
  C(19) H(192) 1.00 no
  C(19) H(193) 0.98 no
  C(28) H(282) 1.01 no
  C(28) H(283) 1.01 no
  C(29) H(292) 1.01 no
  C(29) H(293) 1.00 no
  C(38) H(382) 1.02 no
  C(38) H(383) 1.02 no
  C(39) H(392) 1.00 no
  C(39) H(393) 1.01 no
_cod_database_code 2010317