#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202537.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_2202537
loop_
_publ_author_name
'Yun-Qian Zhang'
'Duan-Jun Xu'
'Jian-Rong Su'
_publ_section_title
;
\m~4~-Oxo-hexa-\m~2~-chloro-tetrakis[(benzimidazole-\kN)copper(II)]
ethanol disolvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m919
_journal_page_last               m920
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu4 Cl6 O (C7 H6 N2)4], 2C2 H6 O'
_chemical_formula_moiety         'C28 H24 Cl6 Cu4 N8 O, 2C2 H6 O'
_chemical_formula_sum            'C32 H36 Cl6 Cu4 N8 O3'
_chemical_formula_weight         1047.55
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.062(2)
_cell_angle_beta                 74.315(2)
_cell_angle_gamma                71.376(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0005(14)
_cell_length_b                   13.2362(15)
_cell_length_c                   13.8867(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2069.2(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.681
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2202537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.75807(5) 0.50585(5) 0.64644(5) 0.03174(17) Uani d . 1 . . Cu
Cu2 0.74675(5) 0.69365(6) 0.73823(5) 0.03392(17) Uani d . 1 . . Cu
Cu3 0.53623(5) 0.61141(5) 0.76790(5) 0.03144(17) Uani d . 1 . . Cu
Cu4 0.63348(5) 0.75334(5) 0.54546(5) 0.03125(17) Uani d . 1 . . Cu
Cl1 0.87940(11) 0.51696(12) 0.75346(12) 0.0406(3) Uani d . 1 . . Cl
Cl2 0.57315(11) 0.71437(12) 0.86363(11) 0.0396(3) Uani d . 1 . . Cl
Cl3 0.44876(11) 0.74534(12) 0.61976(12) 0.0425(3) Uani d . 1 . . Cl
Cl4 0.76734(12) 0.61371(12) 0.46720(11) 0.0415(3) Uani d . 1 . . Cl
Cl5 0.62401(12) 0.41956(11) 0.78258(12) 0.0429(3) Uani d . 1 . . Cl
Cl6 0.74596(12) 0.85082(12) 0.57431(12) 0.0418(3) Uani d . 1 . . Cl
O1 0.6689(3) 0.6404(3) 0.6748(3) 0.0275(7) Uani d . 1 . . O
C12 0.9651(5) 0.3601(5) 0.5915(5) 0.0421(13) Uani d . 1 . . C
H12 0.9992 0.4147 0.5852 0.050 Uiso calc R 1 . . H
C14 0.7439(6) 0.2379(6) 0.6345(6) 0.0534(17) Uani d . 1 . . C
H14 0.6752 0.2851 0.6482 0.064 Uiso calc R 1 . . H
C15 0.7539(7) 0.1318(7) 0.6315(7) 0.068(2) Uani d . 1 . . C
H15 0.6907 0.1073 0.6428 0.082 Uiso calc R 1 . . H
C16 0.8590(7) 0.0596(6) 0.6115(7) 0.065(2) Uani d . 1 . . C
H16 0.8638 -0.0124 0.6126 0.078 Uiso calc R 1 . . H
C17 0.9526(6) 0.0941(5) 0.5909(6) 0.0547(17) Uani d . 1 . . C
H17 1.0213 0.0478 0.5756 0.066 Uiso calc R 1 . . H
C18 0.9428(5) 0.1998(5) 0.5932(5) 0.0399(12) Uani d . 1 . . C
C19 0.8396(5) 0.2711(5) 0.6165(5) 0.0385(12) Uani d . 1 . . C
C22 0.7898(6) 0.7693(6) 0.8941(6) 0.0506(15) Uani d . 1 . . C
H22 0.7204 0.7655 0.9345 0.061 Uiso calc R 1 . . H
C24 1.0100(5) 0.7440(6) 0.6832(5) 0.0490(15) Uani d . 1 . . C
H24 0.9941 0.7216 0.6340 0.059 Uiso calc R 1 . . H
C25 1.1107(6) 0.7638(7) 0.6716(7) 0.0621(19) Uani d . 1 . . C
H25 1.1640 0.7541 0.6136 0.074 Uiso calc R 1 . . H
C26 1.1355(6) 0.7982(7) 0.7451(7) 0.067(2) Uani d . 1 . . C
H26 1.2043 0.8120 0.7339 0.080 Uiso calc R 1 . . H
C27 1.0610(6) 0.8117(7) 0.8327(7) 0.0594(19) Uani d . 1 . . C
H27 1.0777 0.8328 0.8824 0.071 Uiso calc R 1 . . H
C28 0.9588(5) 0.7925(5) 0.8437(5) 0.0449(14) Uani d . 1 . . C
C29 0.9328(5) 0.7587(5) 0.7707(5) 0.0389(12) Uani d . 1 . . C
C32 0.3671(5) 0.5911(5) 0.9580(5) 0.0412(13) Uani d . 1 . . C
H32 0.4046 0.6168 0.9888 0.049 Uiso calc R 1 . . H
C34 0.3170(5) 0.5115(6) 0.7638(5) 0.0473(14) Uani d . 1 . . C
H34 0.3714 0.5183 0.7040 0.057 Uiso calc R 1 . . H
C35 0.2272(6) 0.4747(7) 0.7706(7) 0.0609(19) Uani d . 1 . . C
H35 0.2202 0.4569 0.7142 0.073 Uiso calc R 1 . . H
C36 0.1446(6) 0.4631(7) 0.8627(7) 0.064(2) Uani d . 1 . . C
H36 0.0850 0.4371 0.8655 0.077 Uiso calc R 1 . . H
C37 0.1504(5) 0.4889(6) 0.9462(6) 0.0547(17) Uani d . 1 . . C
H37 0.0962 0.4819 1.0061 0.066 Uiso calc R 1 . . H
C38 0.2419(5) 0.5265(5) 0.9376(5) 0.0401(12) Uani d . 1 . . C
C39 0.3239(4) 0.5381(5) 0.8484(4) 0.0344(11) Uani d . 1 . . C
C42 0.5865(5) 0.9787(5) 0.3924(4) 0.0394(12) Uani d . 1 . . C
H42 0.6021 1.0095 0.4354 0.047 Uiso calc R 1 . . H
C44 0.5604(5) 0.7647(5) 0.3106(6) 0.0485(15) Uani d . 1 . . C
H44 0.5770 0.6932 0.3588 0.058 Uiso calc R 1 . . H
C45 0.5306(6) 0.7818(6) 0.2169(6) 0.0563(17) Uani d . 1 . . C
H45 0.5281 0.7204 0.2009 0.068 Uiso calc R 1 . . H
C46 0.5040(7) 0.8895(8) 0.1452(6) 0.068(2) Uani d . 1 . . C
H46 0.4835 0.8977 0.0830 0.082 Uiso calc R 1 . . H
C47 0.5071(7) 0.9852(6) 0.1634(5) 0.0579(18) Uani d . 1 . . C
H47 0.4901 1.0566 0.1151 0.069 Uiso calc R 1 . . H
C48 0.5373(5) 0.9670(5) 0.2581(5) 0.0430(13) Uani d . 1 . . C
C49 0.5646(4) 0.8587(5) 0.3303(4) 0.0353(11) Uani d . 1 . . C
N11 1.0190(4) 0.2614(4) 0.5760(4) 0.0430(11) Uani d . 1 . . N
H11 1.0892 0.2395 0.5584 0.052 Uiso calc R 1 . . H
N13 0.8574(4) 0.3707(4) 0.6168(4) 0.0366(10) Uani d . 1 . . N
N21 0.8663(5) 0.7992(5) 0.9202(5) 0.0557(15) Uani d . 1 . . N
H21 0.8585 0.8188 0.9747 0.067 Uiso calc R 1 . . H
N23 0.8249(4) 0.7463(4) 0.8052(4) 0.0386(10) Uani d . 1 . . N
N31 0.2728(4) 0.5620(5) 1.0050(4) 0.0438(12) Uani d . 1 . . N
H31 0.2372 0.5648 1.0663 0.053 Uiso calc R 1 . . H
N33 0.4022(4) 0.5800(4) 0.8644(4) 0.0347(10) Uani d . 1 . . N
N41 0.5527(4) 1.0385(4) 0.3009(4) 0.0456(12) Uani d . 1 . . N
H41 0.5422 1.1102 0.2729 0.055 Uiso calc R 1 . . H
N43 0.5954(4) 0.8694(4) 0.4153(3) 0.0343(9) Uani d . 1 . . N
O2 0.9102(6) 0.8357(8) 1.0866(5) 0.098(2) Uani d . 1 . . O
H2 0.9763 0.8383 1.0864 0.100 Uiso d . 1 . . H
C1 0.8484(9) 0.8217(10) 1.1896(7) 0.089(3) Uani d . 1 . . C
H1A 0.8823 0.7511 1.2374 0.107 Uiso calc R 1 . . H
H1B 0.7743 0.8198 1.1900 0.107 Uiso calc R 1 . . H
C2 0.8440(9) 0.9171(10) 1.2253(8) 0.087(3) Uani d . 1 . . C
H2A 0.8014 0.9079 1.2949 0.130 Uiso calc R 1 . . H
H2B 0.8103 0.9868 1.1777 0.130 Uiso calc R 1 . . H
H2C 0.9174 0.9178 1.2260 0.130 Uiso calc R 1 . . H
O3a 1.1319(9) 0.7766(10) 1.1179(9) 0.099(3) Uiso d P 0.68 . . O
O3b 1.0840(18) 0.9222(19) 1.0359(17) 0.086(6) Uiso d P 0.32 . . O
C3 1.1629(12) 0.8802(13) 1.0990(12) 0.121(4) Uiso d . 1 . . C
C4 1.2687(15) 0.8724(16) 1.0372(15) 0.154(6) Uiso d . 1 . . C
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 0.0328(3) 0.0271(3) 0.0342(3) -0.0063(2) -0.0016(3) -0.0121(3)
Cu2 0.0359(3) 0.0366(4) 0.0366(4) -0.0133(3) -0.0076(3) -0.0150(3)
Cu3 0.0291(3) 0.0320(3) 0.0322(3) -0.0119(2) 0.0020(2) -0.0103(3)
Cu4 0.0321(3) 0.0298(3) 0.0289(3) -0.0096(2) -0.0040(3) -0.0051(3)
Cl1 0.0354(6) 0.0428(7) 0.0502(8) -0.0054(5) -0.0134(6) -0.0212(6)
Cl2 0.0395(7) 0.0474(8) 0.0393(7) -0.0161(6) 0.0007(6) -0.0222(6)
Cl3 0.0302(6) 0.0455(8) 0.0432(8) -0.0119(5) -0.0073(6) -0.0015(6)
Cl4 0.0455(7) 0.0422(7) 0.0310(6) -0.0019(6) -0.0036(6) -0.0145(6)
Cl5 0.0447(7) 0.0307(6) 0.0491(8) -0.0160(5) 0.0088(6) -0.0141(6)
Cl6 0.0510(8) 0.0360(7) 0.0441(8) -0.0224(6) -0.0128(6) -0.0059(6)
O1 0.0292(16) 0.0253(16) 0.0281(17) -0.0101(13) -0.0016(14) -0.0079(14)
C12 0.040(3) 0.038(3) 0.049(3) -0.010(2) -0.001(3) -0.019(3)
C14 0.046(3) 0.057(4) 0.069(5) -0.016(3) 0.001(3) -0.037(4)
C15 0.070(5) 0.065(5) 0.088(6) -0.030(4) 0.001(4) -0.044(5)
C16 0.081(5) 0.043(4) 0.081(5) -0.023(4) -0.002(4) -0.032(4)
C17 0.068(4) 0.036(3) 0.061(4) -0.004(3) -0.006(3) -0.028(3)
C18 0.046(3) 0.035(3) 0.036(3) -0.005(2) -0.005(2) -0.014(2)
C19 0.039(3) 0.038(3) 0.042(3) -0.007(2) -0.001(2) -0.022(3)
C22 0.052(3) 0.062(4) 0.051(4) -0.021(3) -0.006(3) -0.028(3)
C24 0.047(3) 0.057(4) 0.045(3) -0.017(3) -0.007(3) -0.016(3)
C25 0.046(4) 0.067(5) 0.069(5) -0.017(3) 0.001(3) -0.021(4)
C26 0.050(4) 0.068(5) 0.091(6) -0.025(4) -0.020(4) -0.021(4)
C27 0.060(4) 0.064(4) 0.074(5) -0.025(4) -0.025(4) -0.026(4)
C28 0.053(3) 0.042(3) 0.048(3) -0.019(3) -0.012(3) -0.016(3)
C29 0.041(3) 0.035(3) 0.045(3) -0.011(2) -0.016(3) -0.010(2)
C32 0.039(3) 0.045(3) 0.039(3) -0.012(2) 0.000(2) -0.016(3)
C34 0.043(3) 0.053(4) 0.048(4) -0.016(3) 0.000(3) -0.020(3)
C35 0.062(4) 0.067(5) 0.070(5) -0.015(4) -0.016(4) -0.037(4)
C36 0.041(3) 0.078(5) 0.085(6) -0.028(3) -0.010(4) -0.028(4)
C37 0.035(3) 0.063(4) 0.061(4) -0.020(3) 0.001(3) -0.014(3)
C38 0.033(3) 0.039(3) 0.046(3) -0.012(2) -0.004(2) -0.010(3)
C39 0.028(2) 0.032(3) 0.037(3) -0.008(2) -0.001(2) -0.007(2)
C42 0.044(3) 0.034(3) 0.033(3) -0.008(2) -0.001(2) -0.009(2)
C44 0.049(3) 0.037(3) 0.060(4) -0.013(3) -0.018(3) -0.009(3)
C45 0.065(4) 0.058(4) 0.061(4) -0.024(3) -0.021(4) -0.019(3)
C46 0.080(5) 0.081(6) 0.047(4) -0.021(4) -0.026(4) -0.013(4)
C47 0.075(5) 0.048(4) 0.044(4) -0.011(3) -0.027(4) 0.001(3)
C48 0.042(3) 0.039(3) 0.042(3) -0.008(2) -0.009(3) -0.008(3)
C49 0.028(2) 0.038(3) 0.034(3) -0.009(2) -0.006(2) -0.004(2)
N11 0.032(2) 0.042(3) 0.053(3) -0.005(2) 0.001(2) -0.023(2)
N13 0.034(2) 0.031(2) 0.045(3) -0.0065(18) -0.002(2) -0.017(2)
N21 0.062(3) 0.069(4) 0.057(3) -0.025(3) -0.008(3) -0.036(3)
N23 0.042(2) 0.042(3) 0.042(3) -0.014(2) -0.010(2) -0.018(2)
N31 0.037(2) 0.056(3) 0.034(3) -0.015(2) 0.008(2) -0.016(2)
N33 0.034(2) 0.034(2) 0.035(2) -0.0127(18) 0.0024(19) -0.0115(19)
N41 0.057(3) 0.029(2) 0.038(3) -0.005(2) -0.007(2) -0.003(2)
N43 0.032(2) 0.037(2) 0.030(2) -0.0082(18) -0.0039(18) -0.0060(19)
O2 0.091(5) 0.169(8) 0.064(4) -0.052(5) -0.002(3) -0.060(5)
C1 0.089(7) 0.135(9) 0.053(5) -0.052(7) 0.004(5) -0.029(6)
C2 0.083(6) 0.108(8) 0.074(6) -0.020(6) -0.011(5) -0.039(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 O1 . 1.905(3) y
Cu1 N13 . 1.955(4) y
Cu1 Cl4 . 2.3538(15) y
Cu1 Cl5 . 2.4068(15) y
Cu1 Cl1 . 2.5095(14) y
Cu2 O1 . 1.923(3) y
Cu2 N23 . 1.957(4) y
Cu2 Cl1 . 2.3958(15) y
Cu2 Cl6 . 2.4435(16) y
Cu2 Cl2 . 2.4571(15) y
Cu3 O1 . 1.908(3) y
Cu3 N33 . 1.947(4) y
Cu3 Cl5 . 2.3833(15) y
Cu3 Cl3 . 2.4331(15) y
Cu3 Cl2 . 2.4436(15) y
Cu4 O1 . 1.916(3) y
Cu4 N43 . 1.948(4) y
Cu4 Cl3 . 2.3629(15) y
Cu4 Cl6 . 2.4231(14) y
Cu4 Cl4 . 2.4596(15) y
C12 N13 . 1.322(7) ?
C12 N11 . 1.336(8) ?
C12 H12 . 0.93 ?
C14 C19 . 1.379(9) ?
C14 C15 . 1.385(10) ?
C14 H14 . 0.93 ?
C15 C16 . 1.420(11) ?
C15 H15 . 0.93 ?
C16 C17 . 1.357(11) ?
C16 H16 . 0.93 ?
C17 C18 . 1.375(8) ?
C17 H17 . 0.93 ?
C18 N11 . 1.395(8) ?
C18 C19 . 1.408(8) ?
C19 N13 . 1.411(7) ?
C22 N23 . 1.308(8) ?
C22 N21 . 1.354(8) ?
C22 H22 . 0.93 ?
C24 C25 . 1.373(10) ?
C24 C29 . 1.383(9) ?
C24 H24 . 0.93 ?
C25 C26 . 1.404(11) ?
C25 H25 . 0.93 ?
C26 C27 . 1.366(12) ?
C26 H26 . 0.93 ?
C27 C28 . 1.389(9) ?
C27 H27 . 0.93 ?
C28 N21 . 1.377(9) ?
C28 C29 . 1.401(8) ?
C29 N23 . 1.396(8) ?
C32 N31 . 1.327(8) ?
C32 N33 . 1.302(7) ?
C32 H32 . 0.93 ?
C34 C35 . 1.370(10) ?
C34 C39 . 1.379(8) ?
C34 H34 . 0.93 ?
C35 C36 . 1.425(11) ?
C35 H35 . 0.93 ?
C36 C37 . 1.351(11) ?
C36 H36 . 0.93 ?
C37 C38 . 1.390(8) ?
C37 H37 . 0.93 ?
C38 C39 . 1.394(8) ?
C38 N31 . 1.383(8) ?
C39 N33 . 1.402(7) ?
C42 N41 . 1.327(7) ?
C42 N43 . 1.333(7) ?
C42 H42 . 0.93 ?
C44 C45 . 1.375(9) ?
C44 C49 . 1.390(8) ?
C44 H44 . 0.93 ?
C45 C46 . 1.398(11) ?
C45 H45 . 0.93 ?
C46 C47 . 1.395(11) ?
C46 H46 . 0.93 ?
C47 C48 . 1.386(9) ?
C47 H47 . 0.93 ?
C48 N41 . 1.378(8) ?
C48 C49 . 1.407(8) ?
C49 N43 . 1.411(7) ?
N11 H11 . 0.86 ?
N21 H21 . 0.86 ?
N31 H31 . 0.86 ?
N41 H41 . 0.86 ?
O2 C1 . 1.415(10) ?
O2 H2 . 0.869 ?
C1 C2 . 1.501(14) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
O3a C3 . 1.462(17) ?
O3b C3 . 1.37(2) ?
C3 C4 . 1.41(2) ?