#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000427.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_2000427
loop_
_publ_author_name
'Hoang, N. N.'
'Valach, F.'
'Macášková, L.'
'Melník, M.'
_publ_section_title
;
 Structure of copper(II) salicylates:
 bis(3-pyridylmethanol)bis(salicylato)copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1933
_journal_page_last               1936
_journal_paper_doi               10.1107/S0108270192003263
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H24 Cu N2 O8'
_chemical_formula_weight         556.03
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9470(10)
_cell_length_b                   9.401(3)
_cell_length_c                   20.005(3)
_cell_volume                     2434.9(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.6949
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_meas      1.50
_exptl_crystal_F_000             1148
_cod_data_source_file            al0524.cif
_cod_data_source_block           al0524a
_cod_original_cell_volume        2435.16
_cod_original_formula_sum        'C26 H24 Cu1 N2 O8'
_cod_database_code               2000427
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .5 .0 .5
N .9777(3) .3011(4) .5380(2)
O(1) .4463(3) .0611(4) .5861(2)
O(2) .5789(3) .1899(4) .6222(2)
O(3) .2776(3) .0536(5) .6482(2)
O(4) .6886(3) .0926(4) .5195(2)
C(1) 1.0479(4) .2426(6) .5782(3)
C(2) 1.0345(4) .1107(6) .6056(3)
C(3) .9449(4) .0362(5) .5922(3)
C(4) .8720(4) .0935(5) .5503(3)
C(5) .8915(4) .2266(5) .5235(3)
C(6) .7758(4) .0103(6) .5339(3)
C(7) .4885(4) .1480(5) .6274(2)
C(8) .4222(4) .1949(5) .6836(3)
C(9) .4602(5) .2940(6) .7301(3)
C(10) .3964(6) .3420(7) .7814(3)
C(11) .2970(6) .2901(9) .7877(3)
C(12) .2599(6) .1920(8) .7445(3)
C(13) .3201(5) .1470(6) .6915(3)
H(1) .5369 .3364 .7245
H(2) .4261 .4194 .8174
H(3) .2482 .3265 .8293
H(4) .1811 .1505 .7482
H(5) .2624 -.0200 .6077
H(6) .8558 .2746 .4915
H(7) 1.1097 .3029 .5958
H(8) 1.0911 .0624 .6299
H(9) .9309 -.0671 .6121
H(10) .7581 -.0580 .5745
H(11) .7926 -.0535 .4892
H(12) .6915 .2045 .5046
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(7) O(2) 123.4(4)
O(1) C(7) C(8) 115.5(4)
O(2) C(7) C(8) 121.1(5)
Cu O(1) C(7) 127.3(3)
C(7) C(8) C(9) 119.8(5)
C(7) C(8) C(13) 122.3(5)
C(8) C(9) C(10) 119.7(6)
C(9) C(10) C(11) 120.3(6)
C(10) C(11) C(12) 120.9(6)
C(11) C(12) C(13) 119.9(7)
C(12) C(13) C(8) 121.2(6)
C(12) C(13) O(3) 117.5(6)
O(3) C(13) C(8) 121.3(5)
C(13) C(8) C(9) 117.8(5)
N Cu O(1) 90.10(10)
N Cu O(4) 89.2(2)
O(1) Cu O(4) 96.0(3)
Cu N C(1) 118.60(10)
N C(1) C(2) 122.0(5)
C(1) C(2) C(3) 119.3(5)
C(2) C(3) C(4) 119.8(5)
C(3) C(4) C(5) 117.8(5)
C(3) C(4) C(6) 119.9(5)
C(4) C(5) N 122.5(5)
C(1) N C(5) 118.7(4)
C(4) C(6) O(4) 115.1(4)
C(6) O(4) Cu 126.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu N 2.039(4)
Cu O(1) 1.944(4)
N C(1) 1.332(7)
N C(5) 1.349(6)
C(1) C(2) 1.367(8)
C(2) C(3) 1.381(7)
C(3) C(4) 1.372(8)
C(4) C(5) 1.385(7)
C(4) C(6) 1.507(7)
C(6) O(4) 1.399(7)
C(7) O(1) 1.284(6)
C(7) O(2) 1.239(6)
C(7) C(8) 1.482(7)
C(8) C(9) 1.406(8)
C(9) C(10) 1.393(9)
C(10) C(11) 1.380(10)
C(11) C(12) 1.350(10)
C(12) C(13) 1.382(9)
C(13) C(8) 1.405(8)
C(13) O(3) 1.351(7)
