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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001761.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_2001761
loop_
_publ_author_name
'Muñoz, M. C.'
'Ruiz, R.'
'Julve, M.'
'Lloret, F.'
'Solans, X.'
_publ_section_title
;Synthesis and structure of
 (acetato-O,O')(perchlorato-O)(2,2':6'2''-terpyridine-N,N',N'')copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              674
_journal_page_last               677
_journal_paper_doi               10.1107/S0108270192004505
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H14 Cl Cu N3 O6'
_chemical_formula_weight         455.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.56(2)
_cell_angle_beta                 86.11(2)
_cell_angle_gamma                64.67(2)
_cell_formula_units_Z            2
_cell_length_a                   11.010(3)
_cell_length_b                   10.791(3)
_cell_length_c                   8.356(2)
_cell_volume                     891.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.418
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             462
_cod_data_source_file            al0532.cif
_cod_data_source_block           al0532_structure_1_of_1
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-22
;
_cod_original_cell_volume        891.4(7)
_cod_original_formula_sum        'C17 H14 Cl1 Cu1 N3 O6'
_cod_database_code               2001761
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Cu .25743(11) .42858(11) .24288(12) Cu
Cl .1859(3) .1494(3) .1902(4) Cl
O(1) .0943(8) .5878(9) .2878(10) O
O(2) .2585(10) .6487(10) .3171(12) O
O(3) .1323(10) .2992(10) .1852(14) O
O(4) .1026(10) .1171(9) .0975(12) O
O(5) .1855(14) .0947(15) .3538(13) O
O(6) .3209(12) .0941(14) .1260(15) O
N(1) .2777(10) .4812(9) .0063(12) N
N(2) .4432(8) .3031(8) .2020(10) N
N(3) .3032(9) .3195(9) .4617(11) N
C(1) .1319(12) .6828(12) .3119(14) C
C(2) .0307(14) .8233(14) .321(2) C
C(3) .1791(12) .5810(13) -.0881(16) C
C(4) .2058(14) .6142(14) -.2451(15) C
C(5) .3374(12) .5494(12) -.3120(12) C
C(6) .4357(9) .4507(11) -.2153(12) C
C(7) .4023(9) .4169(10) -.0581(12) C
C(8) .4999(11) .3094(10) .0561(12) C
C(9) .6315(11) .2222(11) .0242(16) C
C(10) .7048(11) .1317(12) .1465(16) C
C(11) .6468(12) .1272(12) .3000(18) C
C(12) .5124(10) .2147(10) .3283(13) C
C(13) .4313(11) .2252(10) .4733(14) C
C(14) .4753(13) .1444(13) .6196(14) C
C(15) .3880(12) .1613(12) .7455(13) C
C(16) .2568(12) .2567(11) .7313(16) C
C(17) .2138(11) .3378(11) .5865(12) C
H(2) .0780(14) .8901(14) .338(2) H
H(2)A -.0370(14) .8254(14) .422(2) H
H(2)B -.0250(14) .8582(14) .211(2) H
H(3) .0797(12) .6355(13) -.0375(16) H
H(4) .1252(14) .6882(14) -.3192(15) H
H(5) .3594(12) .5780(12) -.4348(12) H
H(6) .5377(9) .4004(11) -.2607(12) H
H(9) .6756(11) .2255(11) -.0948(16) H
H(10) .8086(11) .0627(12) .1253(16) H
H(11) .7053(12) .0559(12) .3967(18) H
H(14) .5791(13) .0711(13) .6312(14) H
H(15) .4221(12) .0984(12) .8576(13) H
H(16) .1868(12) .2690(11) .8318(16) H
H(17) .1115(11) .4148(11) .5737(12) H
HO(3) .046(18) .34(2) .18(2) H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) Cu O(1) 57.5(3)
O(3) Cu O(1) 92.1(3)
O(3) Cu O(2) 149.6(3)
N(1) Cu O(1) 98.1(4)
N(1) Cu O(2) 91.4(3)
N(1) Cu O(3) 91.9(3)
N(2) Cu O(1) 164.3(3)
N(2) Cu O(2) 106.9(3)
N(2) Cu O(3) 103.4(3)
N(2) Cu N(1) 79.3(4)
N(3) Cu O(1) 102.9(4)
N(3) Cu O(2) 98.1(3)
N(3) Cu O(3) 89.5(3)
N(3) Cu N(1) 158.9(4)
N(3) Cu N(2) 80.0(4)
O(4) Cl O(3) 108.1(5)
O(5) Cl O(3) 108.6(7)
O(5) Cl O(4) 110.4(7)
O(6) Cl O(3) 110.0(7)
O(6) Cl O(4) 110.2(6)
O(6) Cl O(5) 109.4(7)
C(1) O(1) Cu 105.7(6)
C(1) O(2) Cu 78.9(6)
Cl O(3) Cu 125.7(5)
C(3) N(1) Cu 125.6(9)
C(7) N(1) Cu 115.4(7)
C(7) N(1) C(3) 118.9(11)
C(8) N(2) Cu 119.9(7)
C(12) N(2) Cu 117.3(8)
C(12) N(2) C(8) 122.7(9)
C(13) N(3) Cu 114.1(9)
C(17) N(3) Cu 123.9(7)
C(17) N(3) C(13) 122.0(11)
O(2) C(1) O(1) 117.6(11)
C(2) C(1) O(1) 119.1(8)
C(2) C(1) O(2) 123.2(10)
C(4) C(3) N(1) 120.8(13)
C(5) C(4) C(3) 120.5(11)
C(6) C(5) C(4) 118.1(10)
C(7) C(6) C(5) 119.3(9)
C(6) C(7) N(1) 122.4(10)
C(8) C(7) N(1) 113.7(10)
C(8) C(7) C(6) 123.8(9)
C(7) C(8) N(2) 111.4(9)
C(9) C(8) N(2) 121.1(10)
C(9) C(8) C(7) 127.5(11)
C(10) C(9) C(8) 118.4(12)
C(11) C(10) C(9) 120.6(10)
C(12) C(11) C(10) 119.8(12)
C(11) C(12) N(2) 117.3(12)
C(13) C(12) N(2) 113.1(9)
C(13) C(12) C(11) 129.5(11)
C(12) C(13) N(3) 115.3(11)
C(14) C(13) N(3) 119.3(13)
C(14) C(13) C(12) 125.3(10)
C(15) C(14) C(13) 119.6(12)
C(16) C(15) C(14) 120.4(12)
C(17) C(16) C(15) 119.8(13)
C(16) C(17) N(3) 118.8(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) Cu 1.932(8)
O(2) Cu 2.526(8)
O(3) Cu 2.441(6)
N(1) Cu 2.019(11)
N(2) Cu 1.942(9)
N(3) Cu 2.029(9)
O(3) Cl 1.462(10)
O(4) Cl 1.412(5)
O(5) Cl 1.427(14)
O(6) Cl 1.434(13)
C(1) O(1) 1.298(12)
C(1) O(2) 1.282(15)
C(3) N(1) 1.373(14)
C(7) N(1) 1.350(14)
C(8) N(2) 1.340(14)
C(12) N(2) 1.366(13)
C(13) N(3) 1.342(13)
C(17) N(3) 1.355(14)
C(2) C(1) 1.454(18)
C(4) C(3) 1.37(2)
C(5) C(4) 1.418(18)
C(6) C(5) 1.377(15)
C(7) C(6) 1.392(14)
C(8) C(7) 1.495(14)
C(9) C(8) 1.376(15)
C(10) C(9) 1.365(17)
C(11) C(10) 1.40(2)
C(12) C(11) 1.395(15)
C(13) C(12) 1.441(17)
C(14) C(13) 1.403(17)
C(15) C(14) 1.349(19)
C(16) C(15) 1.372(16)
C(17) C(16) 1.393(17)
