#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200937.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_2200937
loop_
_publ_author_name
'Scholz, Stefan'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
Chlorotripyridinecopper(I)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m72
_journal_page_last               m73
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl (C5 H5 N)3]'
_chemical_formula_moiety         'C15 H15 Cl Cu N3'
_chemical_formula_sum            'C15 H15 Cl Cu N3'
_chemical_formula_weight         336.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.349(2)
_cell_length_b                   9.831(2)
_cell_length_c                   11.685(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1648.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.355
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .5000 .57884(9) .61232(7) .0317(2) Uani d S 1 . . Cu
Cl1 .5000 .7106(3) .4374(2) .0337(6) Uani d S 1 . . Cl
N1 .6199(2) .4684(3) .6048(6) .0334(9) Uani d . 1 . . N
C2 .6437(5) .3805(6) .6859(6) .0473(17) Uani d . 1 . . C
H2 .6034 .3704 .7499 .057 Uiso calc R 1 . . H
C3 .7239(5) .3032(8) .6822(7) .066(2) Uani d . 1 . . C
H3 .7381 .2421 .7427 .080 Uiso calc R 1 . . H
C4 .7830(5) .3153(7) .5902(10) .068(3) Uani d . 1 . . C
H4 .8376 .2610 .5849 .081 Uiso calc R 1 . . H
C5 .7615(5) .4071(8) .5062(7) .056(2) Uani d . 1 . . C
H5 .8022 .4202 .4431 .067 Uiso calc R 1 . . H
C6 .6780(4) .4822(6) .5149(5) .0380(15) Uani d . 1 . . C
H6 .6623 .5442 .4556 .046 Uiso calc R 1 . . H
N11 .5000 .7206(8) .7418(6) .0290(19) Uani d S 1 . . N
C12 .5000 .6851(9) .8522(8) .040(2) Uani d S 1 . . C
H12 .5000 .5911 .8712 .048 Uiso calc SR 1 . . H
C13 .5000 .7795(8) .9398(9) .043(2) Uani d S 1 . . C
H13 .5000 .7512 1.0175 .052 Uiso calc SR 1 . . H
C14 .5000 .9190(10) .9109(7) .050(2) Uani d S 1 . . C
H14 .5000 .9860 .9695 .060 Uiso calc SR 1 . . H
C15 .5000 .9570(8) .8004(9) .053(3) Uani d S 1 . . C
H15 .5000 1.0503 .7792 .064 Uiso calc SR 1 . . H
C16 .5000 .8536(8) .7173(8) .043(2) Uani d S 1 . . C
H16 .5000 .8796 .6390 .052 Uiso calc SR 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 .0294(5) .0294(4) .0363(5) .000 .000 -.0037(7)
Cl1 .0415(15) .0273(11) .0324(13) .000 .000 .0023(13)
N1 .032(2) .0317(18) .037(2) .0011(14) .007(3) .000(3)
C2 .041(4) .050(4) .051(4) .010(3) .007(3) .006(3)
C3 .055(5) .067(5) .077(6) .029(4) -.008(4) .015(4)
C4 .035(3) .062(4) .107(9) .019(3) .001(6) -.006(6)
C5 .030(4) .073(5) .065(5) .004(4) .016(3) -.019(5)
C6 .026(3) .043(3) .046(4) .001(3) .004(3) -.007(3)
N11 .028(4) .030(4) .028(4) .000 .000 .010(3)
C12 .041(5) .035(5) .045(6) .000 .000 -.004(4)
C13 .061(6) .028(4) .041(5) .000 .000 .001(4)
C14 .071(6) .039(5) .039(6) .000 .000 -.004(5)
C15 .081(8) .020(6) .059(7) .000 .000 -.003(4)
C16 .058(6) .029(4) .042(6) .000 .000 .004(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.036(3) ?
Cu1 N1 4_655 2.036(3) ?
Cu1 N11 . 2.058(8) ?
Cu1 Cl1 . 2.420(3) ?
N1 C2 . 1.327(8) ?
N1 C6 . 1.348(8) ?
C2 C3 . 1.380(8) ?
C2 H2 . .9500 ?
C3 C4 . 1.374(11) ?
C3 H3 . .9500 ?
C4 C5 . 1.368(12) ?
C4 H4 . .9500 ?
C5 C6 . 1.411(9) ?
C5 H5 . .9500 ?
C6 H6 . .9500 ?
N11 C12 . 1.336(11) ?
N11 C16 . 1.338(11) ?
C12 C13 . 1.381(12) ?
C12 H12 . .9500 ?
C13 C14 . 1.413(12) ?
C13 H13 . .9500 ?
C14 C15 . 1.343(13) ?
C14 H14 . .9500 ?
C15 C16 . 1.406(11) ?
C15 H15 . .9500 ?
C16 H16 . .9500 ?