#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011147.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_2011147
loop_
_publ_author_name
'Harvey, Miguel'
'Baggio, Sergio'
'Mombr\'u, Alvaro'
'Baggio, Ricardo'
' Bis(zinc(II) 2,9-dimethyl-1,10-phenanthroline sulfate) '
_publ_section_title
;
 Three new Zn^II^ sulfate complexes
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              771
_journal_page_last               774
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn2  (SO4 )2 (C14 H12 N2 )2 ]'
_chemical_formula_moiety         'C28 H24 N4 O8 S2 Zn2'
_chemical_formula_sum            'C28 H24 N4 O8 S2 Zn2'
_chemical_formula_weight         739.37
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.738(12)
_cell_angle_beta                 99.385(14)
_cell_angle_gamma                113.357(11)
_cell_formula_units_Z            1
_cell_length_a                   8.8044(15)
_cell_length_b                   10.4281(13)
_cell_length_c                   8.7719(12)
_cell_measurement_temperature    293(2)
_cell_volume                     687.70(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.785
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn .21595(3) .17175(3) .07365(3) .02792(12) Uani d . 1 . . Zn
S -.09980(7) .10451(6) .20524(7) .02828(15) Uani d . 1 . . S
O1 .0565(2) .0814(2) .1877(2) .0390(4) Uani d . 1 . . O
O2 -.2518(2) -.0303(2) .0824(2) .0418(4) Uani d . 1 . . O
O3 -.1149(3) .1113(3) .3676(2) .0502(5) Uani d . 1 . . O
O4 -.0845(3) .2345(2) .1662(3) .0540(5) Uani d . 1 . . O
N1 .4504(2) .3058(2) .2464(2) .0276(4) Uani d . 1 . . N
N2 .2461(2) .3651(2) .0375(2) .0282(4) Uani d . 1 . . N
C1 .5513(3) .2696(3) .3390(3) .0332(5) Uani d . 1 . . C
C2 .7075(3) .3808(3) .4549(3) .0432(6) Uani d . 1 . . C
H2B .7814 .3537 .5190 .080 Uiso d R 1 . . H
C3 .7539(3) .5269(3) .4768(3) .0437(6) Uani d . 1 . . C
H3B .8586 .6023 .5582 .080 Uiso d R 1 . . H
C4 .6484(3) .5670(3) .3797(3) .0348(5) Uani d . 1 . . C
C5 .6882(4) .7164(3) .3902(3) .0419(6) Uani d . 1 . . C
H5A .7891 .7964 .4723 .080 Uiso d R 1 . . H
C6 .5860(4) .7461(3) .2865(3) .0424(6) Uani d . 1 . . C
H6A .6153 .8472 .2957 .080 Uiso d R 1 . . H
C7 .4342(3) .6297(3) .1627(3) .0350(5) Uani d . 1 . . C
C8 .3258(4) .6532(3) .0467(4) .0415(6) Uani d . 1 . . C
H8A .3514 .7521 .0488 .080 Uiso d R 1 . . H
C9 .1849(4) .5351(3) -.0681(3) .0408(6) Uani d . 1 . . C
H9A .1119 .5513 -.1474 .080 Uiso d R 1 . . H
C10 .1455(3) .3890(3) -.0714(3) .0331(5) Uani d . 1 . . C
C11 .4976(3) .4508(2) .2631(3) .0283(4) Uani d . 1 . . C
C12 .3884(3) .4818(2) .1521(3) .0288(4) Uani d . 1 . . C
C13 .4930(4) .1087(3) .3146(4) .0436(6) Uani d . 1 . . C
H13A .3897 .0702 .3474 .052 Uiso calc R 1 . . H
H13B .5820 .0967 .3798 .052 Uiso calc R 1 . . H
H13C .4700 .0559 .2011 .052 Uiso calc R 1 . . H
C14 -.0077(4) .2583(3) -.1956(3) .0414(6) Uani d . 1 . . C
H14A .0258 .1841 -.2421 .050 Uiso calc R 1 . . H
H14B -.0524 .2882 -.2807 .050 Uiso calc R 1 . . H
H14C -.0953 .2183 -.1440 .050 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
Zn .02259(16) .02048(16) .03504(17) .00519(11) .00683(11) .00878(11)
S .0235(3) .0219(3) .0340(3) .0061(2) .0075(2) .0080(2)
O1 .0296(8) .0421(10) .0547(10) .0168(8) .0190(8) .0267(8)
O2 .0258(8) .0331(9) .0465(10) .0045(7) .0087(7) -.0038(7)
O3 .0382(10) .0652(14) .0361(9) .0147(10) .0122(8) .0128(9)
O4 .0555(12) .0358(10) .0812(15) .0241(10) .0216(11) .0300(10)
N1 .0219(8) .0229(8) .0328(9) .0064(7) .0068(7) .0078(7)
N2 .0279(9) .0238(9) .0346(9) .0105(7) .0122(7) .0130(7)
C1 .0260(10) .0333(12) .0380(11) .0122(9) .0083(9) .0111(9)
C2 .0306(12) .0452(15) .0423(13) .0127(11) -.0002(10) .0105(11)
C3 .0296(12) .0383(13) .0410(13) .0035(10) .0033(10) .0014(10)
C4 .0279(11) .0269(11) .0365(11) .0025(9) .0120(9) .0041(9)
C5 .0370(13) .0235(11) .0455(13) -.0010(9) .0157(11) .0012(9)
C6 .0480(15) .0205(10) .0532(14) .0063(10) .0274(12) .0103(10)
C7 .0424(13) .0248(11) .0430(12) .0134(10) .0251(10) .0148(9)
C8 .0575(16) .0314(12) .0535(14) .0252(12) .0328(13) .0244(11)
C9 .0515(15) .0436(15) .0482(14) .0308(13) .0251(12) .0274(12)
C10 .0348(12) .0361(12) .0385(11) .0200(10) .0170(9) .0183(10)
C11 .0242(10) .0225(10) .0324(10) .0054(8) .0118(8) .0063(8)
C12 .0297(10) .0207(10) .0355(10) .0084(8) .0166(9) .0092(8)
C13 .0415(14) .0366(13) .0527(15) .0200(11) .0061(11) .0157(11)
C14 .0375(13) .0462(15) .0430(13) .0212(12) .0072(10) .0183(11)
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
Zn O2 2 1.923(2) y
Zn O1 . 1.928(2) y
Zn N2 . 2.035(2) y
Zn N1 . 2.049(2) y
S O4 . 1.437(2) y
S O3 . 1.439(2) y
S O2 . 1.499(2) y
S O1 . 1.513(2) y
N1 C1 . 1.329(3) n
N1 C11 . 1.363(3) n
N2 C10 . 1.332(3) n
N2 C12 . 1.364(3) n
C1 C2 . 1.410(3) n
C1 C13 . 1.495(4) n
C2 C3 . 1.367(4) n
C2 H2B . .9599 n
C3 C4 . 1.408(4) n
C3 H3B . .9600 n
C4 C11 . 1.404(3) n
C4 C5 . 1.431(4) n
C5 C6 . 1.350(4) n
C5 H5A . .9600 n
C6 C7 . 1.433(4) n
C6 H6A . .9600 n
C7 C12 . 1.406(3) n
C7 C8 . 1.411(4) n
C8 C9 . 1.364(4) n
C8 H8A . .9600 n
C9 C10 . 1.413(3) n
C9 H9A . .9599 n
C10 C14 . 1.491(4) n
C11 C12 . 1.438(3) n
C13 H13A . .9600 n
C13 H13B . .9600 n
C13 H13C . .9600 n
C14 H14A . .9600 n
C14 H14B . .9600 n
C14 H14C . .9600 n