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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101117.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_1101117
loop_
_publ_author_name
'Francisco Hueso-Ureña'
'Sonia B. Jiménez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quirós'
'Juan M. Salas'
_publ_section_title
;
 Synthesis and structural studies on metal nitrate complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
 structure of two new cobalt(II) and copper(II)
 three-dimensionally hydrogen-bonded complexes and a cadmium(II)
 complex with unusual geometry
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              103
_journal_page_last               110
_journal_paper_doi               10.1016/S0020-1693(97)06134-3
_journal_volume                  277
_journal_year                    1998
_chemical_formula_sum            'C20 H24 Cd N10 O10'
_chemical_formula_weight         676.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.894(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5689(4)
_cell_length_b                   18.5279(9)
_cell_length_c                   8.6209(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1309.62(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.717
_refine_ls_R_factor_obs          0.0299
_refine_ls_wR_factor_obs         0.0795
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.5000 0.5000 0.5000 0.0344(4) Uani 1 d S .
N1 N 0.7947(4) 0.2919(2) 0.9424(4) 0.0388(9) Uani 1 d . .
C1 C 0.9223(7) 0.2493(3) 1.0544(7) 0.068(2) Uani 1 d . .
H11 H 0.9305(28) 0.2630(12) 1.1638(7) 0.081 Uiso 1 calc R .
H12 H 1.0247(9) 0.2579(14) 1.0332(27) 0.081 Uiso 1 calc R .
H13 H 0.8956(20) 0.1989(3) 1.0397(27) 0.081 Uiso 1 calc R .
C1A C 0.8286(5) 0.3546(2) 0.8757(5) 0.0337(11) Uani 1 d . .
C2 C 0.6381(6) 0.2687(3) 0.9206(5) 0.0385(11) Uani 1 d . .
O2 O 0.6061(4) 0.2167(2) 0.9910(4) 0.0508(9) Uani 1 d . .
N3 N 0.5150(4) 0.3076(2) 0.8102(4) 0.0362(9) Uani 1 d . .
C3 C 0.3495(6) 0.2783(3) 0.7777(7) 0.0591(14) Uani 1 d . .
H31 H 0.3053(15) 0.2917(14) 0.8640(19) 0.071 Uiso 1 calc R .
H32 H 0.3531(7) 0.2267(3) 0.7708(36) 0.071 Uiso 1 calc R .
H33 H 0.2817(11) 0.2974(13) 0.6771(19) 0.071 Uiso 1 calc R .
C4 C 0.5372(6) 0.3691(2) 0.7309(5) 0.0329(11) Uani 1 d . .
O4 O 0.4239(4) 0.4010(2) 0.6356(4) 0.0404(8) Uani 1 d . .
C4A C 0.7042(5) 0.3941(2) 0.7719(5) 0.0301(11) Uani 1 d . .
N5 N 0.7349(4) 0.4557(2) 0.7053(4) 0.0328(9) Uani 1 d . .
C6 C 0.8867(6) 0.4793(3) 0.7408(5) 0.0357(12) Uani 1 d . .
C61 C 0.9165(6) 0.5494(3) 0.6669(6) 0.0517(13) Uani 1 d . .
H611 H 1.0073(22) 0.5442(5) 0.6238(30) 0.062 Uiso 1 calc R .
H612 H 0.9402(34) 0.5864(4) 0.7485(10) 0.062 Uiso 1 calc R .
H613 H 0.8211(14) 0.5626(8) 0.5814(24) 0.062 Uiso 1 calc R .
C7 C 1.0118(5) 0.4383(2) 0.8451(5) 0.0369(11) Uani 1 d . .
C71 C 1.1847(6) 0.4623(3) 0.8877(6) 0.0526(13) Uani 1 d . .
H711 H 1.1903(7) 0.5133(4) 0.9076(35) 0.063 Uiso 1 calc R .
H712 H 1.2284(12) 0.4516(14) 0.7996(15) 0.063 Uiso 1 calc R .
H713 H 1.2470(9) 0.4374(12) 0.9833(20) 0.063 Uiso 1 calc R .
N8 N 0.9836(4) 0.3767(2) 0.9120(4) 0.0397(10) Uani 1 d . .
N1N N 0.4145(7) 0.5959(2) 0.7388(6) 0.0561(12) Uani 1 d . .
O1N O 0.3153(5) 0.5603(2) 0.6324(5) 0.0737(11) Uani 1 d . .
O2N O 0.5585(6) 0.5901(3) 0.7380(5) 0.0864(13) Uani 1 d . .
O3N O 0.3734(7) 0.6332(3) 0.8349(5) 0.103(2) Uani 1 d . .
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
Cd O4 2.366(3) . ?
Cd O4 2.366(3) 3_666 ?
Cd N5 2.406(3) . ?
Cd N5 2.406(3) 3_666 ?
Cd O1N 2.471(4) . ?
Cd O1N 2.471(4) 3_666 ?
Cd O2N 2.579(5) 3_666 ?
Cd O2N 2.579(5) . ?
N1 C1A 1.365(5) . ?
N1 C2 1.369(6) . ?
N1 C1 1.462(6) . ?
C1A N8 1.337(6) . ?
C1A C4A 1.385(6) . ?
C2 O2 1.213(5) . ?
C2 N3 1.397(6) . ?
N3 C4 1.371(6) . ?
N3 C3 1.467(6) . ?
C4 O4 1.225(5) . ?
C4 C4A 1.447(6) . ?
C4A N5 1.337(5) . ?
N5 C6 1.322(6) . ?
C6 C7 1.406(7) . ?
C6 C61 1.501(7) . ?
C7 N8 1.332(6) . ?
C7 C71 1.487(7) . ?
N1N O3N 1.207(6) . ?
N1N O2N 1.241(6) . ?
N1N O1N 1.243(6) . ?
