#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006218.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_2006218
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 678
_journal_page_last 679
_publ_section_title
;
Chloropyramine Tetrachlorocuprate(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
 'Parvez, Masood'
 'Sabir, Aaliya P.'
_chemical_formula_moiety 'C16 H22 Cl N3 2+, Cu Cl4 2-'
_chemical_formula_sum 'C16 H22 Cl5 Cu N3'
_chemical_formula_structural 'C16 H22 Cl N3 2+, Cu Cl4 2-'
_chemical_formula_analytical 'C16 H22 Cl5 Cu N3'
_chemical_formula_iupac '(C16 H22 Cl N3) [Cu1 Cl4]'
_chemical_formula_weight 497.16
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '1/2-x, 1/2+y, -z'
 '-x, -y, -z'
 '1/2+x, 1/2-y, z'
_cell_length_a 14.355(2)
_cell_length_b 7.836(2)
_cell_length_c 20.353(2)
_cell_angle_alpha 90
_cell_angle_beta 106.740(10)
_cell_angle_gamma 90
_cell_volume 2192.4(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_exptl_crystal_density_diffrn 1.506
_diffrn_ambient_temperature 296(2)
_refine_ls_R_factor_obs  .041
_refine_ls_wR_factor_obs  .099
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cu1  .40215(8)  .4703(2)  .17915(7)  .0392(4) Uani d . 1 . Cu
 Cl1  .2409(2)  .4862(3)  .13327(14)  .0450(7) Uani d . 1 . Cl
 Cl2  .4522(2)  .7091(3)  .13532(14)  .0471(7) Uani d . 1 . Cl
 Cl3  .5093(2)  .4744(4)  .28311(13)  .0552(8) Uani d . 1 . Cl
 Cl4  .4166(2)  .1974(3)  .1497(2)  .0514(8) Uani d . 1 . Cl
 Cl5  .4202(2)  .3018(5)  .5729(2)  .0796(11) Uani d . 1 . Cl
 N1  .1464(5)  -.3153(11)  .2482(4)  .036(2) Uani d . 1 . N
 H1  .1034(5)  -.2422(11)  .2161(4)  .046(7) Uiso calc R 1 . H
 N2  .2667(6)  -.1013(11)  .2648(4)  .038(2) Uani d . 1 . N
 N3  .1950(6)  .0803(10)  .0877(4)  .035(2) Uani d . 1 . N
 H3  .2362(6)  .1751(10)  .1048(4)  .046(7) Uiso calc R 1 . H
 C1  .1141(8)  -.4724(14)  .2591(6)  .047(3) Uani d . 1 . C
 H1A  .0510(8)  -.5080(14)  .2332(6)  .046(7) Uiso calc R 1 . H
 C2  .1699(9)  -.5781(15)  .3059(6)  .058(3) Uani d . 1 . C
 H2  .1468(9)  -.6874(15)  .3142(6)  .046(7) Uiso calc R 1 . H
 C3  .2624(8)  -.5229(15)  .3420(6)  .051(3) Uani d . 1 . C
 H3A  .3034(8)  -.5955(15)  .3754(6)  .046(7) Uiso calc R 1 . H
 C4  .2951(7)  -.3673(14)  .3303(5)  .044(3) Uani d . 1 . C
 H4  .3583(7)  -.3319(14)  .3561(5)  .046(7) Uiso calc R 1 . H
 C5  .2374(7)  -.2571(14)  .2808(5)  .037(3) Uani d . 1 . C
 C6  .3654(7)  -.0427(14)  .3007(5)  .044(3) Uani d . 1 . C
 H6A  .3858(7)  .0350(14)  .2717(5)  .046(7) Uiso calc R 1 . H
 H6B  .4081(7)  -.1381(14)  .3079(5)  .046(7) Uiso calc R 1 . H
 C7  .3763(7)  .0428(13)  .3688(5)  .036(2) Uani d . 1 . C
 C8  .3050(7)  .0319(14)  .4038(5)  .044(3) Uani d . 1 . C
 H8  .2466(7)  -.0300(14)  .3843(5)  .046(7) Uiso calc R 1 . H
 C9  .3201(8)  .1102(15)  .4655(6)  .051(3) Uani d . 1 . C
 H9  .2726(8)  .1006(15)  .4895(6)  .046(7) Uiso calc R 1 . H
 C10  .4019(8)  .2018(15)  .4934(6)  .056(3) Uani d . 1 . C
 C11  .4730(8)  .2126(15)  .4614(6)  .058(3) Uani d . 1 . C
 H11  .5315(8)  .2728(15)  .4822(6)  .046(7) Uiso calc R 1 . H
 C12  .4591(8)  .1348(14)  .3980(6)  .047(3) Uani d . 1 . C
 H12  .5074(8)  .1453(14)  .3747(6)  .046(7) Uiso calc R 1 . H
 C13  .2086(6)  .0068(12)  .2095(5)  .037(3) Uani d . 1 . C
 H13A  .2297(6)  .1219(12)  .2172(5)  .046(7) Uiso calc R 1 . H
 H13B  .1421(6)  .0020(12)  .2086(5)  .046(7) Uiso calc R 1 . H
 C14  .2196(7)  -.0550(13)  .1407(5)  .038(3) Uani d . 1 . C
 H14A  .2848(7)  -.0911(13)  .1469(5)  .046(7) Uiso calc R 1 . H
 H14B  .1783(7)  -.1505(13)  .1254(5)  .046(7) Uiso calc R 1 . H
 C15  .2162(8)  .0213(15)  .0248(6)  .058(3) Uani d . 1 . C
 H15A  .2001(8)  .1088(15)  -.0089(6)  .046(7) Uiso calc R 1 . H
 H15B  .1787(8)  -.0776(15)  .0079(6)  .046(7) Uiso calc R 1 . H
 H15C  .2834(8)  -.0053(15)  .0348(6)  .046(7) Uiso calc R 1 . H
 C16  .0928(7)  .1402(14)  .0732(6)  .056(3) Uani d . 1 . C
 H16A  .0813(7)  .1770(14)  .1147(6)  .046(7) Uiso calc R 1 . H
 H16B  .0497(7)  .0493(14)  .0541(6)  .046(7) Uiso calc R 1 . H
 H16C  .0820(7)  .2325(14)  .0417(6)  .046(7) Uiso calc R 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  .0370(7)  .0381(8)  .0412(8)  -.0027(7)  .0095(6)  -.0028(7)
 Cl1  .0341(13)  .043(2)  .057(2)  .0018(13)  .0128(12)  -.0065(14)
 Cl2  .0416(14)  .037(2)  .056(2)  -.0049(13)  .0032(13)  .0026(14)
 Cl3  .049(2)  .080(2)  .035(2)  -.005(2)  .0089(12)  .000(2)
 Cl4  .0427(15)  .030(2)  .080(2)  .0011(13)  .0154(14)  .000(2)
 Cl5  .078(2)  .093(3)  .056(2)  .015(2)  .001(2)  -.035(2)
 N1  .023(4)  .046(6)  .040(5)  -.002(4)  .010(4)  -.002(4)
 N2  .037(5)  .045(5)  .032(5)  -.008(4)  .007(4)  .005(5)
 N3  .044(5)  .036(5)  .028(5)  -.003(4)  .015(4)  .007(4)
 C1  .045(6)  .045(7)  .057(8)  -.020(7)  .026(6)  -.022(7)
 C2  .067(9)  .044(8)  .072(9)  .008(7)  .036(8)  .020(7)
 C3  .055(7)  .051(7)  .046(7)  .011(7)  .012(6)  .017(7)
 C4  .034(6)  .056(8)  .043(7)  -.001(6)  .012(5)  .002(6)
 C5  .030(6)  .052(7)  .028(6)  .006(5)  .007(5)  .002(5)
 C6  .043(6)  .059(7)  .031(6)  -.022(6)  .013(5)  .011(6)
 C7  .044(6)  .036(6)  .026(6)  .000(5)  .008(5)  .007(5)
 C8  .052(6)  .050(7)  .034(6)  -.011(6)  .018(5)  -.005(6)
 C9  .054(8)  .057(8)  .049(8)  -.012(6)  .024(6)  -.007(7)
 C10  .052(8)  .052(8)  .051(8)  .006(7)  -.005(6)  -.004(6)
 C11  .032(7)  .069(9)  .057(9)  -.003(6)  -.011(6)  -.018(7)
 C12  .041(7)  .050(7)  .052(8)  .000(6)  .014(6)  .006(6)
 C13  .034(5)  .040(7)  .042(6)  .006(5)  .018(5)  .002(5)
 C14  .034(6)  .036(6)  .047(7)  .006(5)  .017(5)  .004(5)
 C15  .070(8)  .060(8)  .051(7)  -.002(7)  .026(6)  .003(7)
 C16  .037(7)  .058(8)  .071(9)  .011(6)  .012(6)  .011(7)
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 Cl3 . 2.229(3) yes
 Cu1 Cl1 . 2.237(3) yes
 Cu1 Cl4 . 2.246(3) yes
 Cu1 Cl2 . 2.276(3) yes
 Cl5 C10 . 1.749(12) yes
 N1 C1 . 1.356(12) yes
 N1 C5 . 1.362(11) yes
 N2 C5 . 1.361(12) yes
 N2 C13 . 1.463(11) yes
 N2 C6 . 1.468(11) yes
 N3 C15 . 1.473(12) yes
 N3 C14 . 1.481(11) yes
 N3 C16 . 1.488(11) yes
 C1 C2 . 1.340(14) no
 C2 C3 . 1.389(15) no
 C3 C4 . 1.352(14) no
 C4 C5 . 1.402(13) no
 C6 C7 . 1.506(13) yes
 C7 C12 . 1.371(13) no
 C7 C8 . 1.408(13) no
 C8 C9 . 1.359(14) no
 C9 C10 . 1.353(15) no
 C10 C11 . 1.363(15) no
 C11 C12 . 1.388(15) no
 C13 C14 . 1.533(12) yes
_cod_database_code 2006218