#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005219.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_2005219
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             1884
_journal_page_last              1885
_publ_section_title
;
(Pyrrolidine-N)[1-(2-thiophenyliminomethyl)-2-naphtholato(2-)-N,O,S]nickel(II)
;
_chemical_formula_iupac        '[Ni (C17 H11 N1 O1 S1) (C4 H9 N1)]'
_chemical_formula_moiety        'C21 H20 N2 O S  Ni +2'
_chemical_formula_sum          'C21 H20 Ni N2 O S'
_chemical_formula_weight        407.18
_symmetry_cell_setting          monoclinic
_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_
_symmetry_equiv_pos_as_xyz
        x,y,z
        '-x,-y,-z'
        '-x+1/2,y+1/2,-z+1/2'
        x+1/2,-y+1/2,z+1/2
_cell_length_a                  10.214(1)
_cell_length_b                  9.361(2)
_cell_length_c                  19.097(2)
_cell_angle_alpha               90
_cell_angle_beta                99.34(4)
_cell_angle_gamma               90
_cell_volume                    1801.7(5)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.501
_exptl_crystal_density_meas     'not measured'
_cell_measurement_temperature   295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ni              .81182(5)       .24988(7)       .17530(3)       3.67(1)
S               .6617(1)        .0995(2)        .13343(7)       4.96(3)
O               .9462(3)        .3614(4)        .2226(2)        4.37(7)
N1              .8904(3)        .2278(4)        .0941(2)        3.46(7)
N2              .7203(4)        .2941(4)        .2545(2)        4.38(9)
C1              .7209(4)        .0564(5)        .0556(2)        4.0(1)
C2              .6606(5)        -.0468(5)       .0080(3)        4.7(1)
C3              .7071(5)        -.0741(6)       -.0539(3)       4.9(1)
C4              .8128(5)        .0030(6)        -.0701(3)       5.2(1)
C5              .8749(5)        .1026(6)        -.0236(2)       4.6(1)
C6              .8307(4)        .1302(5)        .0401(2)        3.55(9)
C7              .9948(4)        .3011(5)        .0830(2)        3.62(9)
C8              1.0730(4)       .3967(5)        .1298(2)        3.51(9)
C9              1.1829(4)       .4732(5)        .1066(2)        3.8(1)
C10             1.2136(5)       .4658(6)        .0378(3)        4.8(1)
C11             1.3173(5)       .5417(6)        .0184(3)        5.6(1)
C12             1.3954(5)       .6289(6)        .0667(3)        5.8(1)
C13             1.3691(5)       .6394(6)        .1338(3)        5.4(1)
C14             1.2639(4)       .5635(5)        .1553(3)        4.1(1)
C15             1.2356(5)       .5750(6)        .2262(3)        5.0(1)
C16             1.1333(5)       .5065(6)        .2469(3)        4.8(1)
C17             1.0469(4)       .4177(5)        .1990(2)        3.76(9)
C18             .7154(5)        .1890(6)        .3100(3)        5.6(1)
C19             .6169(5)        .2459(7)        .3555(2)        6.1(1)
C20             .5353(5)        .3550(6)        .3098(3)        6.2(1)
C21             .5847(5)        .3510(6)        .2398(3)        5.5(1)
H2'             .769            .35             .274            6
H2              .579            -0.104          .02             6.1
H3              .662            -0.153          -0.089          6.3
H4              .846            -0.015          -0.119          6.7
H5              .957            .159            -0.036          6
H7              1.024           .287            .033            4.7
H10             1.156           .401            0               6.1
H11             1.338           .533            -0.034          7.3
H12             1.474           .687            .052            7.6
H13             1.428           .706            .17             7
H15             1.297           .639            .263            6.5
H16             1.116           .518            .299            6.2
H181            .809            .177            .341            7.3
H182            .683            .09             .288            7.3
H191            .667            .293            .402            8
H192            .556            .163            .369            8
H201            .55             .457            .333            8
H202            .434            .329            .303            8
H211            .524            .284            .204            7.3
H212            .585            .454            .218            7.3