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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000344.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_2000344
loop_
_publ_author_name
'Mu\~noz, M. C.'
'Ruiz, R.'
'Mollar, M.'
'Lloret, F.'
'Julve, M.'
'Solans, X.'
_publ_section_title
;
 Structure of methanol(nitrato)(2,2':6',2''-terpyridyl)copper(II)
 perchlorate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2111
_journal_page_last               2114
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H15 Cu1 N4 O4,Cl1 O4'
_chemical_formula_sum            'C16 H15 Cl Cu N4 O8'
_chemical_formula_weight         490.3
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.21(2)
_cell_angle_beta                 80.45(2)
_cell_angle_gamma                69.720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.105(2)
_cell_length_b                   9.588(2)
_cell_length_c                   11.753(3)
_cell_volume                     937.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.411
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             498
_[local]_cod_data_source_file    mu0283.cif
_[local]_cod_data_source_block   mu0283a
_[local]_cod_chemical_formula_sum_orig 'C16 H15 Cl1 Cu1 N4 O8'
_cod_original_cell_volume        937.1(6)
_cod_database_code               2000344
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .16443(4) .13081(4) .15633(3)
N(1) .2427(3) .2962(3) .0605(2)
C(2) .3671(4) .2786(5) -.0195(3)
C(3) .4120(5) .2999(5) -.0815(4)
C(4) .3256(5) .5399(5) -.0581(3)
C(5) .1962(4) .5601(4) .0264(3)
C(6) .1579(4) .4356(4) .0841(3)
N(7) .0152(3) .3010(3) .2200(2)
C(8) .0263(4) .4389(3) .1766(3)
C(9) -.0797(5) .5630(4) .2215(3)
C(10) -.1927(5) .5414(5) .3095(3)
C(11) -.2031(5) .4000(5) .3536(3)
C(12) -.0959(4) .2796(4) .3039(3)
N(13) .0377(4) .0246(3) .2769(2)
C(14) -.0835(4) .1189(4) .3368(3)
C(15) -.1830(5) .0647(5) .4210(4)
C(16) -.1532(6) -.0880(5) .4482(4)
C(17) -.0286(5) -.1856(5) .3898(4)
C(18) .0625(5) -.1236(4) .3018(3)
O(19) .2748(3) -.0357(3) .0664(2)
N(20) .2083(4) -.0099(3) -.0298(3)
O(21) .0955(4) .1058(3) -.0460(3)
O(22) .2614(5) -.1006(4) -.0952(3)
O(23) .3698(4) .0657(4) .2663(4)
C(24) .4878(6) -.0689(6) .2960(5)
Cl(1) -.64040(10) .40640(10) .36580(10)
O(1) -.550(4) .326(3) .266(2)
O(1)' -.5852(19) .339(2) .2694(16)
O(2) -.8019(5) .4074(7) .3905(5)
O(3) -.560(5) .353(4) .461(5)
O(3)' -.574(4) .313(7) .448(5)
O(3)" -.538(9) .316(8) .483(6)
O(4) -.665(4) .552(3) .326(3)
O(4)' -.6230(17) .5583(19) .3452(15)
H(2) .409(7) .197(7) -.045(5)
H(3) .498(7) .366(6) -.144(5)
H(4) .354(7) .620(6) -.093(5)
H(5) .138(6) .652(7) .048(5)
H(9) -.072(7) .653(7) .178(5)
H(11) -.278(6) .390(6) .417(5)
H(15) -.264(7) .133(6) .459(5)
H(16) -.192(7) -.110(7) .497(5)
H(17) -.0026(5) -.3060(5) .4119(4)
H(18) .155(7) -.182(6) .263(5)
H(24) .5630(6) -.0522(6) .3503(5)
H(24)' .5566(6) -.1072(6) .2174(5)
H(24)" .4357(6) -.1523(6) .3431(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) N(1) 2.020(3)
Cu(1) N(7) 1.921(3)
Cu(1) N(13) 2.014(3)
Cu(1) O(19) 1.975(2)
Cu(1) O(21) 2.634(3)
Cu(1) O(23) 2.284(3)
N(1) C(2) 1.332(5)
N(1) C(6) 1.351(5)
C(2) C(3) 1.391(6)
C(3) C(4) 1.358(7)
C(4) C(5) 1.395(6)
C(5) C(6) 1.373(5)
C(6) C(8) 1.474(5)
N(7) C(8) 1.349(4)
N(7) C(12) 1.330(5)
C(8) C(9) 1.385(5)
C(9) C(10) 1.371(6)
C(10) C(11) 1.379(6)
C(11) C(12) 1.391(5)
C(12) C(14) 1.479(5)
N(13) C(14) 1.357(5)
N(13) C(18) 1.336(5)
C(14) C(15) 1.374(6)
C(15) C(16) 1.372(7)
C(16) C(17) 1.378(8)
C(17) C(18) 1.385(6)
N(20) O(19) 1.309(5)
N(20) O(21) 1.229(4)
N(20) O(22) 1.200(5)
O(23) C(24) 1.385(6)
Cl(1) O(1) 1.50(2)
Cl(1) O(1)' 1.354(16)
Cl(1) O(2) 1.451(5)
Cl(1) O(3) 1.35(6)
Cl(1) O(3)' 1.25(7)
Cl(1) O(3)" 1.70(8)
Cl(1) O(4) 1.33(3)
Cl(1) O(4)' 1.487(15)
H(2) C(2) .83(6)
H(3) C(3) .90(6)
H(4) C(4) .89(6)
H(5) C(5) .92(6)
H(9) C(9) .93(6)
H(10) C(10) .76(6)
H(11) C(11) .94(6)
H(15) C(15) .92(6)
H(16) C(16) .66(6)
H(17) C(17) 1.08
H(18) C(18) .94(6)
H(24)" C(24) 1.08
H(24) C(24) 1.08
H(24)' C(24) 1.08
_journal_paper_doi 10.1107/S0108270192003342