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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001089.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_2001089
loop_
_publ_author_name
'Alcock, N. W.'
'Berry, A.'
'Moore, P.'
_publ_section_title
;
 Structure of a complex of 1,4,8,11-tetraazacyclotetradecane (cyclam)
 with zinc(II) chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              16
_journal_page_last               19
_journal_paper_doi               10.1107/S0108270191008454
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H48 Cl2 N8 Zn2,0.5(H2 O1),Cl4 Zn1'
_chemical_formula_sum            'C20 H49 Cl6 N8 O0.5 Zn3'
_chemical_formula_weight         818.5
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.950(5)
_cell_length_b                   17.950
_cell_length_c                   10.907(2)
_cell_volume                     3514.3(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.57
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      1.52
_cod_data_source_file            mu0269.cif
_cod_data_source_block           mu0269a
_cod_original_cell_volume        3514.0(10)
_cod_database_code               2001089
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) .7500 .7467(2) .3750 .096(2)
Cl(1) .7562(4) .7500 .6250 .049(2)
Zn(2) .5000 .5000 .5000 .0300(10)
Cl(2) .5718(2) .5765(2) .6192(4) .0430(10)
O(1) .5000 .5000 .0 .19(2)
C(1) .7901(10) .5929(9) .3996(15) .043(6)
N(2) .8270(7) .6613(7) .3663(11) .038(4)
C(3) .8960(11) .6738(12) .4221(15) .056(7)
C(4) .9351(9) .7426(15) .367(2) .085(10)
C(5) .9028(12) .8145(11) .4146(16) .056(7)
N(6) .8281(8) .8343(7) .3567(14) .046(5)
C(7) .7899(13) .9000(10) .394(3) .088(11)
H(1A) .7882 .5890 .4873 ?
H(1B) .8176 .5512 .3683 ?
H(2A) .8383 .6564 .2863 ?
H(3A) .9268 .6302 .4171 ?
H(3B) .8872 .6847 .5070 ?
H(4A) .9272 .7408 .2799 ?
H(4B) .9877 .7409 .3823 ?
H(5A) .9374 .8547 .4029 ?
H(5B) .8953 .8084 .5011 ?
H(6A) .8369 .8396 .2759 ?
H(7A) .8149 .9435 .3632 ?
H(7B) .7904 .9022 .4816 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn(1) Cl(1) 2.730(4)
Zn(1) N(6) 2.117(14)
Zn(1) N(2A) 2.066(14)
Cl(1) Zn(1A) 2.730(4)
Zn(2) Cl(2A) 2.288(5)
Zn(2) Cl(2C) 2.288(5)
C(1) C(1A) 1.54(4)
C(3) C(4) 1.54(3)
C(5) N(6) 1.53(3)
C(7) C(7A) 1.49(5)
Zn(1) N(2) 2.066(14)
Zn(1) Cl(1A) 2.730(4)
Zn(1) N(6A) 2.117(14)
Zn(2) Cl(2) 2.288(5)
Zn(2) Cl(2B) 2.288(5)
C(1) N(2) 1.44(2)
N(2) C(3) 1.40(2)
C(4) C(5) 1.51(3)
N(6) C(7) 1.42(2)
