#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101038.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_7101038
loop_
_publ_author_name
'Xiaoju Li'
'Rong Cao'
'Zhengang Guo'
'Jian Lu'
_publ_section_title
;
Hydroxyl-Directed Dinitration of Carboxylate Ligands
Mediated by Lead and Nickel Nitrates
and Preparation of Pb/Ni Heterometallic Complexes
under Hydrothermal Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600684a
_journal_year                    2006
_chemical_formula_sum            'C7 H4.5 N2 O8.25 Pb'
_chemical_formula_weight         455.82
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.125(3)
_cell_length_b                   23.399(5)
_cell_length_c                   7.0102(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1988.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.045
_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_original_formula_sum        'C7 H4.50 N2 O8.25 Pb'
_cod_database_code               7101038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.834847(14) 0.425853(7) 0.03684(3) 0.02461(9) Uani 1 1 d . . .
O1 O 0.7267(3) 0.49640(13) -0.1881(6) 0.0327(9) Uani 1 1 d . . .
O2 O 0.3489(3) 0.59503(19) -0.1644(7) 0.0468(11) Uani 1 1 d . . .
O3 O 0.3742(3) 0.61901(15) 0.1345(5) 0.0387(9) Uani 1 1 d . . .
O4 O 0.4694(3) 0.72040(18) -0.0164(7) 0.0586(14) Uani 1 1 d . . .
O5 O 0.6215(3) 0.74025(15) 0.1339(7) 0.0576(14) Uani 1 1 d . . .
O6 O 0.9345(3) 0.63086(17) -0.0512(6) 0.0449(12) Uani 1 1 d . . .
O7 O 0.9226(3) 0.54025(15) -0.0925(6) 0.0418(10) Uani 1 1 d . . .
N1 N 0.5627(4) 0.70804(18) 0.0397(7) 0.0345(11) Uani 1 1 d . . .
N2 N 0.8787(3) 0.58745(18) -0.0749(6) 0.0267(10) Uani 1 1 d . . .
C1 C 0.4093(4) 0.60873(19) -0.0283(7) 0.0221(10) Uani 1 1 d . . .
C2 C 0.5317(3) 0.60780(19) -0.0606(6) 0.0197(10) Uani 1 1 d . . .
C3 C 0.6041(4) 0.6521(2) -0.0134(7) 0.0240(10) Uani 1 1 d . . .
C4 C 0.7175(4) 0.6447(2) -0.0178(7) 0.0241(11) Uani 1 1 d . . .
H4A H 0.7644 0.6743 0.0169 0.029 Uiso 1 1 calc R . .
C5 C 0.7600(4) 0.5923(2) -0.0749(8) 0.0230(10) Uani 1 1 d . . .
C6 C 0.6915(4) 0.54529(18) -0.1305(7) 0.0213(10) Uani 1 1 d . . .
C7 C 0.5767(4) 0.55667(19) -0.1201(7) 0.0238(10) Uani 1 1 d . . .
H7A H 0.5285 0.5277 -0.1559 0.029 Uiso 1 1 calc R . .
OW1 O 0.8200(9) 0.3172(5) 0.0614(16) 0.053(3) Uani 0.50 1 d P . .
OW1' O 0.8281(9) 0.3152(4) -0.0605(15) 0.047(3) Uani 0.50 1 d P . .
OW2 O 0.2500 0.7500 0.2382(18) 0.055(3) Uani 0.50 2 d SP . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb O2 2.450(4) 5_665 ?
Pb OW1 2.554(11) . ?
Pb O3 2.577(4) 3_565 ?
Pb O1 2.633(3) . ?
Pb O1 2.646(3) 7_756 ?
Pb O2 2.662(5) 3_564 ?
Pb OW1' 2.680(10) . ?
O1 C6 1.286(5) . ?
O1 Pb 2.646(3) 7_755 ?
O2 C1 1.244(6) . ?
O2 Pb 2.450(4) 5_665 ?
O2 Pb 2.662(5) 3_464 ?
O3 C1 1.241(6) . ?
O3 Pb 2.577(4) 3_465 ?
O4 N1 1.231(6) . ?
O5 N1 1.230(6) . ?
O6 N2 1.232(5) . ?
O7 N2 1.232(5) . ?
N1 C3 1.450(6) . ?
N2 C5 1.444(6) . ?
C1 C2 1.501(6) . ?
C2 C7 1.380(6) . ?
C2 C3 1.398(6) . ?
C3 C4 1.386(7) . ?
C4 C5 1.389(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.431(6) . ?
C6 C7 1.419(6) . ?
C7 H7A 0.9300 . ?
OW1 OW1' 0.862(13) . ?
