#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001088.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_2001088
loop_
_publ_author_name
'Haanstra, W. G.'
'Driessen, W. L.'
'Reedijk, J.'
_publ_section_title
;Structure of
 [1-(3,5-dimethyl-1-pyrazolyl)-3-thiapentane-N,S]bis(nitrato-O,O)copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              14
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270191009204
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H16 Cu N4 O6 S'
_chemical_formula_weight         371.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.550(10)
_cell_length_b                   7.877(2)
_cell_length_c                   16.866(5)
_cell_volume                     1534.5(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.6
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_F_000             766
_cod_data_source_file            li0094.cif
_cod_data_source_block           li0094a
_cod_original_cell_volume        1534
_cod_original_formula_sum        'C9 H16 Cu1 N4 O6 S1'
_cod_database_code               2001088
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .38161(4) .12355(6) .5
S(20) .34737(9) -.11684(13) .57725(6)
N(11) .4070(3) -.1512(5) .3845(2)
N(12) .3574(3) .0027(5) .4009(2)
C(13) .3022(4) .0511(8) .3349(3)
C(14) .3162(4) -.0699(9) .2774(3)
C(15) .3819(4) -.1980(8) .3095(3)
C(16) .2365(5) .2132(9) .3324(4)
C(17) .4241(8) -.3638(9) .2751(4)
C(18) .4674(4) -.2439(6) .4462(3)
C(19) .3864(3) -.2939(5) .5141(3)
C(21) .4704(5) -.1069(8) .6437(4)
C(22) .4703(7) -.2519(10) .7028(5)
N(31) .2754(4) .3303(5) .5942(3)
O(32) .3758(3) .2621(6) .5978(3)
O(33) .2484(5) .4304(6) .6456(4)
O(34) .2157(3) .2912(6) .5375(3)
N(41) .5640(3) .2851(6) .4430(3)
O(42) .4550(3) .3221(4) .4432(3)
O(43) .6313(3) .3794(5) .4092(5)
O(44) .5930(3) .1539(5) .4789(4)
H(161) .2712(5) .2853(9) .2940(4)
H(162) .2409(5) .2652(9) .3831(4)
H(163) .1576(5) .1947(9) .3189(4)
H(171) .3626(8) -.4328(9) .2562(4)
H(172) .4648(8) -.4224(9) .3157(4)
H(173) .4756(8) -.3390(9) .2327(4)
H(221) .4018(7) -.2488(10) .7340(5)
H(222) .5361(7) -.2441(10) .7364(5)
H(223) .4730(7) -.3554(10) .6740(5)
H(181) .5010(4) -.3434(6) .4242(3)
H(182) .5268(4) -.1730(6) .4668(3)
H(191) .4222(3) -.3792(5) .5455(3)
H(192) .3180(3) -.3398(5) .4913(3)
H(211) .5394(5) -.1102(8) .6131(4)
H(212) .4684(5) -.0039(8) .6730(4)
H(141) .2888(4) -.0650(9) .2244(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) S(20) 2.3320(10)
Cu(1) O(32) 1.979(4)
Cu(1) O(42) 2.021(3)
S(20) C(19) 1.811(4)
N(11) N(12) 1.370(5)
N(11) C(18) 1.450(6)
C(13) C(14) 1.369(8)
C(14) C(15) 1.374(8)
C(18) C(19) 1.531(6)
N(31) O(32) 1.280(6)
N(31) O(34) 1.219(6)
N(41) O(43) 1.217(7)
Cu(1) N(12) 1.943(4)
Cu(1) O(34) 2.411(4)
Cu(1) O(44) 2.479(4)
S(20) C(21) 1.811(4)
N(11) C(15) 1.348(6)
N(12) C(13) 1.338(6)
C(13) C(16) 1.486(8)
C(15) C(17) 1.510(9)
C(21) C(22) 1.515(9)
N(31) O(33) 1.213(7)
N(41) O(42) 1.292(5)
N(41) O(44) 1.243(6)
