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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100919
loop_
_publ_author_name
'Weise, S.'
'Willett, R. D.'
_publ_section_title
;
 Crystal structure of [(C~2~H~5~)~3~NCH~3~]Cu~3~Cl~7~: a new structural
 variant of the CuCl~2~ structure
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              283
_journal_page_last               289
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H18 N,Cl7 Cu3'
_chemical_formula_sum            'C7 H18 Cl7 Cu3 N'
_chemical_formula_weight         555.0
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.71(3)
_cell_angle_beta                 86.86(3)
_cell_angle_gamma                73.28(3)
_cell_formula_units_Z            2
_cell_length_a                   7.917(5)
_cell_length_b                   11.131(7)
_cell_length_c                   11.664(7)
_cell_volume                     894.8(9)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.56
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             546
_[local]_cod_data_source_file    cd0089.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .8600(3) .1327(2) .8770 .0390(10)
Cl(1) .5989(6) .2875(4) .8693(5) .051(2)
Cl(2) .8755(6) .2175(5) .6661(4) .055(3)
Cl(3) .8817(6) .0395(4) 1.0940(4) .045(2)
Cu(2) 1.0882(3) .3571(2) .6333(2) .0400(10)
Cu(3) 1.3853(3) .1399(2) .8770(2) .0400(10)
Cl(4) 1.0894(7) .4212(5) .4182(4) .052(2)
Cl(5) 1.1231(6) .3132(6) .8430(4) .043(2)
Cl(6) 1.3585(6) .1936(5) .6666(4) .052(2)
Cl(7) 1.3777(6) .0528(4) 1.0923(4) .040(2)
N .661(2) .2768(16) .2975(14) .053(8)
C(1) .570(3) .349(3) .375(2) .122(18)
C(2) .534(4) .263(4) .225(4) .21(4)
C(3) .380(3) .361(2) .156(2) .114(18)
C(4) .753(5) .364(3) .206(4) .24(3)
C(5) .904(3) .330(3) .150(3) .18(3)
C(6) .767(6) .142(3) .371(3) .24(3)
C(7) .732(3) .039(2) .483(2) .090(14)
H(1A) .5081 .2934 .4367 ?
H(1B) .4881 .4352 .3214 ?
H(1C) .6560 .3669 .4163 ?
H(2A) .4934 .1887 .2843 ?
H(2B) .6005 .2345 .1647 ?
H(3A) .3206 .3214 .1178 ?
H(3B) .4098 .4381 .0918 ?
H(3C) .3026 .3923 .2113 ?
H(4A) .7785 .4170 .2460 ?
H(4B) .6655 .4222 .1368 ?
H(5A) .9298 .4125 .0926 ?
H(5B) .8869 .2794 .1034 ?
H(5C) .9998 .2742 .2126 ?
H(6A) .7914 .0994 .3126 ?
H(6B) .8734 .1548 .3931 ?
H(7A) .8324 -.0422 .5093 ?
H(7B) .6298 .0165 .4676 ?
H(7C) .7118 .0720 .5481 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) Cl(1) 2.258(5)
Cu(1) Cl(3) 2.302(5)
Cl(1) Cu(3A) 2.651(6)
Cl(3) Cu(1A) 2.292(4)
Cu(2) Cl(5) 2.304(5)
Cu(2) Cl(4A) 2.303(5)
Cu(3) Cl(6) 2.280(5)
Cu(3) Cl(1A) 2.651(6)
Cl(4) Cu(2A) 2.303(5)
N C(1) 1.48(3)
N C(4) 1.44(4)
C(2) C(3) 1.40(3)
C(2) C(6) 2.27(5)
C(6) C(7) 1.42(4)
Cu(1) Cl(2) 2.254(5)
Cu(1) Cl(3A) 2.292(4)
Cl(2) Cu(2) 2.519(7)
Cu(2) Cl(4) 2.309(5)
Cu(2) Cl(6) 2.305(5)
Cu(3) Cl(5) 2.312(5)
Cu(3) Cl(7) 2.294(4)
Cu(3) Cl(7A) 2.318(4)
Cl(7) Cu(3B) 2.318(4)
N C(2) 1.43(5)
N C(6) 1.41(3)
C(2) C(4) 2.28(6)
C(4) C(5) 1.36(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Cu(1) Cl(2) 94.6(2)
Cl(2) Cu(1) Cl(3) 172.9(2)
Cl(2) Cu(1) Cl(3A) 91.2(2)
Cu(1) Cl(1) Cu(3A) 98.8(2)
Cu(1) Cl(3) Cu(1A) 97.0(2)
Cl(2) Cu(2) Cl(5) 95.1(2)
Cl(2) Cu(2) Cl(6) 102.2(2)
Cl(5) Cu(2) Cl(6) 86.0(2)
Cl(4) Cu(2) Cl(4A) 85.3(2)
Cl(6) Cu(2) Cl(4A) 153.2(2)
Cl(5) Cu(3) Cl(7) 93.6(2)
Cl(5) Cu(3) Cl(1A) 96.7(2)
Cl(7) Cu(3) Cl(1A) 94.3(2)
Cl(6) Cu(3) Cl(7A) 91.2(2)
Cl(1A) Cu(3) Cl(7A) 91.8(2)
Cu(2) Cl(5) Cu(3) 93.3(2)
Cu(3) Cl(7) Cu(3B) 93.0(2)
C(1) N C(4) 108.(2)
C(1) N C(6) 112.8(18)
C(4) N C(6) 115.(2)
N C(2) C(4) 37.6(15)
N C(2) C(6) 36.6(14)
C(4) C(2) C(6) 63.7(16)
N C(4) C(5) 130.(3)
N C(6) C(2) 37.3(18)
C(2) C(6) C(7) 115.(3)
Cl(1) Cu(1) Cl(3) 91.3(2)
Cl(1) Cu(1) Cl(3A) 173.8(2)
Cl(3) Cu(1) Cl(3A) 83.0(2)
Cu(1) Cl(2) Cu(2) 101.9(2)
Cl(2) Cu(2) Cl(4) 94.8(2)
Cl(4) Cu(2) Cl(5) 170.1(2)
Cl(4) Cu(2) Cl(6) 91.3(2)
Cl(2) Cu(2) Cl(4A) 104.6(2)
Cl(5) Cu(2) Cl(4A) 92.8(2)
Cl(5) Cu(3) Cl(6) 86.4(2)
Cl(6) Cu(3) Cl(7) 167.3(2)
Cl(6) Cu(3) Cl(1A) 98.3(2)
Cl(5) Cu(3) Cl(7A) 171.4(2)
Cl(7) Cu(3) Cl(7A) 87.0(2)
Cu(2) Cl(4) Cu(2A) 94.7(2)
Cu(2) Cl(6) Cu(3) 94.1(2)
C(1) N C(2) 110.(2)
C(2) N C(4) 105.(3)
C(2) N C(6) 106.(3)
N C(2) C(3) 129.(4)
C(3) C(2) C(4) 110.(3)
C(3) C(2) C(6) 163.(4)
N C(4) C(2) 37.4(17)
C(2) C(4) C(5) 122.(3)
N C(6) C(7) 130.(3)
_cod_database_code 2100919