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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100645
loop_
_publ_author_name
'van Langenberg, K. A.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of trans-bis-thiocyanato-di(bis(pyrazolyl)-methane)-
copper(II), C₁₆H₁₆CuN₁₀S₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               222
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C16 H16 Cu1 N10 S2 '
_chemical_formula_structural     'C16 H16 Cu1 N10 S2 '
_chemical_formula_sum            'C16 H16 Cu N10 S2'
_chemical_formula_weight         476.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.670(1)
_cell_length_b                   15.4307(9)
_cell_length_c                   8.230(2)
_cell_measurement_temperature    293
_cell_volume                     1007.7(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.569
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H16 Cu1 N10 S2 '
_cod_database_code               8100645
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.0000 0.0000 0.0000 0.04019(16) Uani 1 2 d S . .
S3 S 0.43628(13) 0.19091(7) 0.45614(14) 0.0661(3) Uani 1 4 d . . .
N3 N 0.2231(4) 0.0597(2) 0.2639(4) 0.0645(8) Uani 1 4 d . . .
N11 N 0.1669(3) -0.01276(14) -0.1151(3) 0.0406(6) Uani 1 4 d . . .
N12 N 0.3013(3) -0.06670(14) -0.0495(3) 0.0376(5) Uani 1 4 d . . .
N21 N 0.0508(3) -0.12413(15) 0.0874(4) 0.0440(6) Uani 1 4 d . . .
N22 N 0.1995(3) -0.16226(14) 0.1093(3) 0.0405(6) Uani 1 4 d . . .
C1 C 0.3396(3) -0.10944(19) 0.1188(4) 0.0412(7) Uani 1 4 d . . .
H1a H 0.4390 -0.1454 0.1481 0.060(4) Uiso 1 4 calc R . .
H1b H 0.3632 -0.0664 0.2116 0.060(4) Uiso 1 4 calc R . .
C3 C 0.3109(4) 0.1140(2) 0.3417(4) 0.0465(7) Uani 1 4 d . . .
C11 C 0.1641(4) 0.01480(19) -0.2686(4) 0.0494(8) Uani 1 4 d . . .
H11 H 0.0841 0.0527 -0.3445 0.048(3) Uiso 1 4 calc R . .
C12 C 0.2958(5) -0.0202(2) -0.3014(5) 0.0538(9) Uani 1 4 d . . .
H12 H 0.3213 -0.0102 -0.3993 0.048(3) Uiso 1 4 calc R . .
C13 C 0.3797(4) -0.07205(19) -0.1598(4) 0.0463(7) Uani 1 4 d . . .
H13 H 0.4745 -0.1053 -0.1427 0.048(3) Uiso 1 4 calc R . .
C21 C -0.0498(4) -0.1890(2) 0.0871(5) 0.0513(8) Uani 1 4 d . . .
H21 H -0.1610 -0.1825 0.0734 0.048(3) Uiso 1 4 calc R . .
C22 C 0.0326(4) -0.2675(2) 0.1098(5) 0.0575(9) Uani 1 4 d . . .
H22 H -0.0103 -0.3221 0.1161 0.048(3) Uiso 1 4 calc R . .
C23 C 0.1901(4) -0.24842(19) 0.1211(5) 0.0525(8) Uani 1 4 d . . .
H23 H 0.2753 -0.2880 0.1344 0.048(3) Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N21 2.031(2) . ?
Cu N21 2.031(2) 3 ?
Cu N11 2.033(2) 3 ?
Cu N11 2.033(2) . ?
Cu N3 2.433(3) 3 ?
Cu N3 2.433(3) . ?
S3 C3 1.629(4) . ?
N3 C3 1.139(4) . ?
N11 C11 1.324(4) . ?
N11 N12 1.355(3) . ?
N12 C13 1.338(3) . ?
N12 C1 1.447(4) . ?
N21 C21 1.327(4) . ?
N21 N22 1.361(3) . ?
N22 C23 1.338(4) . ?
N22 C1 1.439(3) . ?
C11 C12 1.384(5) . ?
C12 C13 1.358(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.363(5) . ?
