#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006219.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_2006219
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 679
_journal_page_last 681
_publ_section_title
;
Triprolidine Tetrachlorocuprate(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
 'Parvez, Masood'
 'Sabir, Aaliya P.'
_chemical_formula_moiety 'C19 H24 N2 2+, Cu Cl4 2-'
_chemical_formula_sum 'C19 H24 Cl4 Cu N2'
_chemical_formula_structural 'C19 H24 N2 2+, Cu Cl4 2-'
_chemical_formula_analytical 'C19 H24 Cl4 Cu N2'
_chemical_formula_iupac '(C19 H24 N2) [Cu Cl4]'
_chemical_formula_weight 485.74
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '1/2-x, 1/2+y, 1/2-z'
 '-x, -y, -z'
 '1/2+x, 1/2-y, 1/2+z'
_cell_length_a 10.106(4)
_cell_length_b 11.800(5)
_cell_length_c 18.301(4)
_cell_angle_alpha 90
_cell_angle_beta 94.42(2)
_cell_angle_gamma 90
_cell_volume 2175.9(13)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_exptl_crystal_density_diffrn 1.483
_diffrn_ambient_temperature 200(2)
_refine_ls_R_factor_obs  .041
_refine_ls_wR_factor_obs  .092
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  .57593(8)  .72502(7)  .31798(5)  .0457(3) Uani d . 1 . Cu
 Cl1  .4154(2)  .6950(2)  .22952(11)  .0579(5) Uani d . 1 . Cl
 Cl2  .6043(2)  .9130(2)  .30244(10)  .0613(6) Uani d . 1 . Cl
 Cl3  .7932(2)  .6680(2)  .32612(12)  .0676(6) Uani d . 1 . Cl
 Cl4  .5129(2)  .6109(2)  .40638(10)  .0553(5) Uani d . 1 . Cl
 N1  .4996(5)  .9155(4)  .1379(3)  .0411(14) Uani d . 1 . N
 H1  .5511(5)  .9211(4)  .1774(3)  .049 Uiso calc R 1 . H
 N2  .9553(4)  .8099(4)  .2235(3)  .0342(13) Uani d . 1 . N
 H2  .8889(4)  .7698(4)  .2470(3)  .080(7) Uiso calc R 1 . H
 C1  .3802(7)  .9659(6)  .1358(4)  .054(2) Uani d . 1 . C
 H1A  .3545(7) 1.0047(6)  .1766(4)  .065 Uiso calc R 1 . H
 C2  .2960(6)  .9602(6)  .0732(5)  .055(2) Uani d . 1 . C
 H2A  .2139(6)  .9962(6)  .0704(5)  .066 Uiso calc R 1 . H
 C3  .3367(6)  .9003(6)  .0154(4)  .050(2) Uani d . 1 . C
 H3  .2809(6)  .8942(6)  -.0272(4)  .061 Uiso calc R 1 . H
 C4  .4592(6)  .8485(6)  .0191(4)  .045(2) Uani d . 1 . C
 H4  .4851(6)  .8077(6)  -.0209(4)  .055 Uiso calc R 1 . H
 C5  .5429(6)  .8566(5)  .0811(3)  .034(2) Uani d . 1 . C
 C6  .6780(6)  .8076(5)  .0899(3)  .036(2) Uani d . 1 . C
 C7  .7045(6)  .7004(5)  .0493(3)  .034(2) Uani d . 1 . C
 C8  .6406(6)  .6016(6)  .0658(4)  .045(2) Uani d . 1 . C
 H8  .5743(6)  .6024(6)  .0983(4)  .054 Uiso calc R 1 . H
 C9  .6765(6)  .5004(6)  .0331(4)  .049(2) Uani d . 1 . C
 H9  .6332(6)  .4339(6)  .0446(4)  .059 Uiso calc R 1 . H
 C10  .7736(6)  .4955(6)  -.0155(4)  .048(2) Uani d . 1 . C
 C11  .8318(6)  .5973(7)  -.0330(3)  .048(2) Uani d . 1 . C
 H11  .8955(6)  .5977(7)  -.0670(3)  .057 Uiso calc R 1 . H
 C12  .7976(6)  .6979(5)  -.0012(3)  .038(2) Uani d . 1 . C
 H12  .8382(6)  .7649(5)  -.0142(3)  .046 Uiso calc R 1 . H
 C13  .8132(7)  .3856(7)  -.0495(4)  .076(3) Uani d . 1 . C
 H13A  .8813(7)  .3995(7)  -.0814(4)  .080(7) Uiso calc R 1 . H
 H13B  .7385(7)  .3534(7)  -.0766(4)  .080(7) Uiso calc R 1 . H
 H13C  .8450(7)  .3345(7)  -.0120(4)  .080(7) Uiso calc R 1 . H
 C14  .7726(6)  .8592(6)  .1310(3)  .042(2) Uani d . 1 . C
 H14  .7517(6)  .9269(6)  .1535(3)  .050 Uiso calc R 1 . H
 C15  .9127(6)  .8153(6)  .1439(3)  .041(2) Uani d . 1 . C
 H15A  .9178(6)  .7417(6)  .1231(3)  .080(7) Uiso calc R 1 . H
 H15B  .9711(6)  .8635(6)  .1201(3)  .080(7) Uiso calc R 1 . H
 C16  .9747(6)  .9209(6)  .2612(4)  .050(2) Uani d . 1 . C
 H16A  .8947(6)  .9455(6)  .2802(4)  .080(7) Uiso calc R 1 . H
 H16B 1.0027(6)  .9768(6)  .2283(4)  .080(7) Uiso calc R 1 . H
 C17 1.0807(9)  .9002(7)  .3224(5)  .088(3) Uani d . 1 . C
 H17A 1.1507(9)  .9533(7)  .3196(5)  .080(7) Uiso calc R 1 . H
 H17B 1.0445(9)  .9090(7)  .3685(5)  .080(7) Uiso calc R 1 . H
 C18 1.1318(8)  .7846(7)  .3155(4)  .066(2) Uani d . 1 . C
 H18A 1.0981(8)  .7361(7)  .3511(4)  .080(7) Uiso calc R 1 . H
 H18B 1.2260(8)  .7839(7)  .3217(4)  .080(7) Uiso calc R 1 . H
 C19 1.0834(6)  .7467(7)  .2383(3)  .055(2) Uani d . 1 . C
 H19A 1.1452(6)  .7668(7)  .2039(3)  .080(7) Uiso calc R 1 . H
 H19B 1.0693(6)  .6672(7)  .2363(3)  .080(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  .0352(4)  .0494(5)  .0525(5)  -.0046(4)  .0034(4)  -.0019(5)
 Cl1  .0407(10)  .0545(13)  .0755(14)  .0036(9)  -.0144(9)  -.0080(10)
 Cl2  .0772(14)  .0486(12)  .0565(13)  -.0092(10)  -.0041(10)  -.0063(10)
 Cl3  .0351(10)  .0743(14)  .094(2)  .0000(9)  .0095(10)  .0336(12)
 Cl4  .0489(10)  .0589(13)  .0610(12)  -.0113(9)  .0222(9)  -.0038(10)
 N1  .038(3)  .038(3)  .047(4)  .004(3)  -.005(3)  -.002(3)
 N2  .023(3)  .034(3)  .045(3)  -.001(2)  .000(2)  -.006(3)
 C1  .042(4)  .042(5)  .079(6)  .013(4)  .016(4)  -.003(4)
 C2  .026(4)  .046(5)  .093(7)  .008(3)  -.005(4)  .009(5)
 C3  .042(4)  .053(5)  .054(5)  -.001(4)  -.011(4)  .010(4)
 C4  .037(4)  .048(5)  .050(5)  .000(3)  -.004(3)  .002(4)
 C5  .028(3)  .031(4)  .043(4)  -.004(3)  -.003(3)  .002(3)
 C6  .027(3)  .042(4)  .038(4)  -.003(3)  .002(3)  .006(3)
 C7  .030(3)  .037(5)  .036(4)  .005(3)  -.001(3)  .005(3)
 C8  .038(4)  .050(5)  .050(5)  -.007(4)  .011(3)  .000(4)
 C9  .043(4)  .038(5)  .065(5)  -.009(3)  .000(4)  -.002(4)
 C10  .029(4)  .057(5)  .057(5)  .008(4)  -.012(4)  -.010(4)
 C11  .044(4)  .067(5)  .033(4)  .001(4)  .006(3)  -.006(4)
 C12  .039(4)  .039(5)  .038(4)  -.005(3)  .009(3)  .000(3)
 C13  .061(5)  .069(6)  .094(7)  .020(5)  -.015(5)  -.036(5)
 C14  .037(4)  .043(4)  .044(4)  .008(3)  -.001(3)  -.002(3)
 C15  .037(4)  .053(5)  .033(4)  -.001(3)  -.001(3)  -.009(3)
 C16  .049(4)  .048(5)  .053(5)  -.001(4)  -.004(4)  -.013(4)
 C17  .123(8)  .063(6)  .069(6)  -.005(6)  -.045(5)  -.011(5)
 C18  .060(5)  .081(6)  .056(5)  .017(5)  -.004(4)  -.019(5)
 C19  .046(4)  .077(6)  .042(4)  .015(4)  -.005(3)  -.011(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 Cl1 . 2.230(2) yes
 Cu1 Cl4 . 2.235(2) yes
 Cu1 Cl2 . 2.257(2) yes
 Cu1 Cl3 . 2.290(2) yes
 N1 C1 . 1.343(8) yes
 N1 C5 . 1.352(7) yes
 N2 C16 . 1.487(7) yes
 N2 C15 . 1.489(7) yes
 N2 C19 . 1.499(7) yes
 C1 C2 . 1.375(9) no
 C2 C3 . 1.362(9) no
 C3 C4 . 1.378(8) no
 C4 C5 . 1.365(8) no
 C5 C6 . 1.479(8) yes
 C6 C14 . 1.319(8) yes
 C6 C7 . 1.501(8) yes
 C7 C12 . 1.369(8) no
 C7 C8 . 1.377(8) no
 C8 C9 . 1.397(9) no
 C9 C10 . 1.375(9) no
 C10 C11 . 1.386(9) no
 C10 C13 . 1.506(9) yes
 C11 C12 . 1.378(9) no
 C14 C15 . 1.509(8) yes
 C16 C17 . 1.509(9) yes
 C17 C18 . 1.467(10) yes
 C18 C19 . 1.526(9) yes
_cod_database_code 2006219