#------------------------------------------------------------------------------
#$Date: 2018-08-26 03:52:25 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301046.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_4301046
loop_
_publ_author_name
'Lin, Chia-Her'
'Wang, Sue-Lein'
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H48 Ga5.48 N6 O46 P10 Ti2.52'
_chemical_formula_weight         1824.97
_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                 96.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.692(2)
_cell_length_b                   9.6552(8)
_cell_length_c                   9.8418(8)
_cell_measurement_temperature    294(2)
_cell_volume                     2424.5(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    2.416
_cod_duplicate_entry             4308432
_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               4301046
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_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
Ga1 Ga 0.368420(18) 0.64175(5) 0.48400(5) 0.01146(13) Uani 1 1 d . . .
Ga2 Ga 0.164638(19) 0.37120(5) 0.34074(5) 0.01271(13) Uani 1 1 d . . .
Ga3 Ga 0.47459(2) 0.13210(6) 0.77575(6) 0.0096(2) Uani 0.473(8) 1 d P . .
Ti3 Ti 0.47459(2) 0.13210(6) 0.77575(6) 0.0096(2) Uani 0.527(11) 1 d P . .
Ga4 Ga 0.17081(3) 0.72047(6) 0.09864(6) 0.0109(2) Uani 0.264(8) 1 d P . .
Ti4 Ti 0.17081(3) 0.72047(6) 0.09864(6) 0.0109(2) Uani 0.736(11) 1 d P . .
P1 P 0.18791(4) 0.38605(10) 0.03674(11) 0.0113(2) Uani 1 1 d . . .
P2 P 0.43898(4) 0.39367(11) 0.58688(11) 0.0107(2) Uani 1 1 d . . .
P3 P 0.09332(4) 0.87807(11) -0.16640(11) 0.0127(2) Uani 1 1 d . . .
P4 P 0.24399(4) 0.60918(11) 0.39480(11) 0.0112(2) Uani 1 1 d . . .
P5 P 0.41713(4) 0.83578(11) 0.70838(10) 0.0102(2) Uani 1 1 d . . .
O1 O 0.17834(12) 0.5384(3) 0.0001(3) 0.0154(6) Uani 1 1 d . . .
O2 O 0.15897(13) 0.3410(3) 0.1573(3) 0.0169(6) Uani 1 1 d . . .
O3 O 0.16271(13) 0.3013(3) -0.0884(3) 0.0183(7) Uani 1 1 d . . .
O4 O 0.24613(13) 0.3550(3) 0.0672(3) 0.0218(7) Uani 1 1 d . . .
O5 O 0.42960(12) 0.2771(3) 0.6868(3) 0.0148(6) Uani 1 1 d . . .
O6 O 0.48502(12) 0.4818(3) 0.6403(3) 0.0173(7) Uani 1 1 d . . .
O7 O 0.38735(12) 0.4828(3) 0.5753(3) 0.0178(7) Uani 1 1 d . . .
O8 O 0.44500(13) 0.3316(3) 0.4477(3) 0.0177(7) Uani 1 1 d . . .
O9 O 0.12214(13) 0.7808(3) -0.0609(3) 0.0208(7) Uani 1 1 d . . .
O10 O 0.11098(13) 0.8572(3) -0.3086(3) 0.0182(7) Uani 1 1 d . . .
O11 O 0.10724(13) 1.0313(3) -0.1225(3) 0.0208(7) Uani 1 1 d . . .
O12 O 0.03463(13) 0.8591(3) -0.1722(4) 0.0243(8) Uani 1 1 d . . .
O13 O 0.22115(13) 0.6678(3) 0.2591(3) 0.0199(7) Uani 1 1 d . . .
O14 O 0.23068(12) 0.6939(3) 0.5159(3) 0.0184(7) Uani 1 1 d . . .
O15 O 0.22581(12) 0.4561(3) 0.4082(3) 0.0191(7) Uani 1 1 d . . .
O16 O 0.30394(12) 0.6021(3) 0.3989(3) 0.0207(7) Uani 1 1 d . . .
O17 O 0.36862(12) 0.7860(3) 0.6084(3) 0.0141(6) Uani 1 1 d . . .
O18 O 0.46551(12) 0.7631(3) 0.6682(3) 0.0150(6) Uani 1 1 d . . .
O19 O 0.41872(11) 0.9927(3) 0.7006(3) 0.0160(6) Uani 1 1 d . . .
O20 O 0.40772(12) 0.7888(3) 0.8558(3) 0.0158(6) Uani 1 1 d . . .
O21 O 0.50841(13) 0.1052(3) 0.5927(3) 0.0222(7) Uani 1 1 d . . .
O22 O 0.15760(14) 0.9088(3) 0.2027(3) 0.0227(7) Uani 1 1 d . . .
O23 O 0.0673(2) 1.0638(7) 0.1258(5) 0.089(2) Uani 1 1 d . . .
N1 N 0.31818(15) 0.0083(4) 0.4555(4) 0.0197(8) Uani 1 1 d . . .
N2 N 0.30415(16) 0.1683(4) 0.2087(4) 0.0207(8) Uani 1 1 d . . .
N3 N 0.02021(17) 0.6385(4) -0.0058(4) 0.0231(9) Uani 1 1 d . . .
C1 C 0.2926(2) -0.0536(5) 0.3258(5) 0.0262(11) Uani 1 1 d . . .
C2 C 0.26658(19) 0.0582(5) 0.2369(5) 0.0235(10) Uani 1 1 d . . .
C3 C 0.35672(19) 0.1188(5) 0.4291(5) 0.0230(10) Uani 1 1 d . . .
C4 C 0.32931(19) 0.2316(5) 0.3398(5) 0.0220(10) Uani 1 1 d . . .
C5 C -0.0339(2) 0.6140(5) 0.0210(6) 0.0314(12) Uani 1 1 d . . .
C6 C 0.0394(2) 0.5245(6) -0.0883(6) 0.0307(12) Uani 1 1 d . . .
H1 H 0.2908 0.0469 0.5019 0.080 Uiso 1 1 d . . .
H2 H 0.3381 -0.0608 0.4975 0.080 Uiso 1 1 d . . .
H3 H 0.3289 0.1355 0.1600 0.080 Uiso 1 1 d . . .
H4 H 0.2880 0.2432 0.1591 0.080 Uiso 1 1 d . . .
H5 H 0.0252 0.7242 -0.0550 0.080 Uiso 1 1 d . . .
H6 H 0.0374 0.6736 0.0651 0.080 Uiso 1 1 d . . .
H7 H 0.2736 -0.1194 0.3608 0.080 Uiso 1 1 d . . .
H8 H 0.3201 -0.1012 0.2947 0.080 Uiso 1 1 d . . .
H9 H 0.2427 0.1053 0.2676 0.080 Uiso 1 1 d . . .
H10 H 0.2480 0.0272 0.1411 0.080 Uiso 1 1 d . . .
H11 H 0.3864 0.0773 0.3907 0.080 Uiso 1 1 d . . .
H12 H 0.3715 0.1711 0.5148 0.080 Uiso 1 1 d . . .
H13 H 0.2987 0.2655 0.3731 0.080 Uiso 1 1 d . . .
H14 H 0.3558 0.3016 0.3283 0.080 Uiso 1 1 d . . .
H15 H -0.0618 0.6343 -0.0291 0.080 Uiso 1 1 d . . .
H16 H -0.0426 0.6893 0.0818 0.080 Uiso 1 1 d . . .
H17 H 0.0081 0.5115 -0.1594 0.080 Uiso 1 1 d . . .
H18 H 0.0723 0.5423 -0.1122 0.080 Uiso 1 1 d . . .
H19 H 0.1089 1.1041 0.1577 0.080 Uiso 1 1 d . . .
H20 H 0.0544 0.9541 0.1131 0.080 Uiso 1 1 d . . .
H21 H 0.1281 0.9714 0.1889 0.080 Uiso 1 1 d . . .
H22 H 0.5365 0.1554 0.5882 0.080 Uiso 1 1 d . . .
H23 H 0.1672 0.9117 0.2936 0.080 Uiso 1 1 d . . .
H24 H 0.4776 0.1809 0.5552 0.080 Uiso 1 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
Ga1 O16 1.808(3) . ?
Ga1 O7 1.816(3) . ?
Ga1 O20 1.833(3) 4_575 ?
Ga1 O17 1.854(3) . ?
Ga2 O3 1.809(3) 4_566 ?
Ga2 O2 1.818(3) . ?
Ga2 O11 1.821(3) 4_576 ?
Ga2 O15 1.827(3) . ?
Ga3 O6 1.914(3) 2_646 ?
Ga3 O5 1.956(3) . ?
Ga3 O8 1.967(3) 4_566 ?
Ga3 O18 2.018(3) 2_646 ?
Ga3 O19 2.042(3) 1_545 ?
Ga3 O21 2.106(3) . ?
Ga4 O9 1.977(3) . ?
Ga4 O13 1.987(3) . ?
Ga4 O14 2.001(3) 4_575 ?
Ga4 O10 2.022(3) 4_576 ?
Ga4 O1 2.028(3) . ?
Ga4 O22 2.134(3) . ?
P1 O4 1.521(3) . ?
P1 O1 1.528(3) . ?
P1 O2 1.535(3) . ?
P1 O3 1.555(3) . ?
P2 O6 1.501(3) . ?
P2 O8 1.519(3) . ?
P2 O5 1.532(3) . ?
P2 O7 1.574(3) . ?
P3 O12 1.513(3) . ?
P3 O9 1.526(3) . ?
P3 O10 1.534(3) . ?
P3 O11 1.570(3) . ?
P4 O13 1.505(3) . ?
P4 O14 1.518(3) . ?
P4 O16 1.537(3) . ?
P4 O15 1.560(3) . ?
P5 O19 1.517(3) . ?
P5 O18 1.520(3) . ?
P5 O20 1.566(3) . ?
P5 O17 1.570(3) . ?
O3 Ga2 1.809(3) 4_565 ?
O6 Ti3 1.914(3) 2_656 ?
O6 Ga3 1.914(3) 2_656 ?
O8 Ti3 1.967(3) 4_565 ?
O8 Ga3 1.967(3) 4_565 ?
O10 Ti4 2.022(3) 4_575 ?
O10 Ga4 2.022(3) 4_575 ?
O11 Ga2 1.821(3) 4_575 ?
O14 Ti4 2.001(3) 4_576 ?
O14 Ga4 2.001(3) 4_576 ?
O18 Ti3 2.018(3) 2_656 ?
O18 Ga3 2.018(3) 2_656 ?
O19 Ti3 2.042(3) 1_565 ?
O19 Ga3 2.042(3) 1_565 ?
O20 Ga1 1.833(3) 4_576 ?
O21 H22 0.8748 . ?
O21 H24 1.1086 . ?
O22 H21 0.9662 . ?
O22 H23 0.9000 . ?
O23 H19 1.1453 . ?
O23 H20 1.1123 . ?
N1 C1 1.490(6) . ?
N1 C3 1.499(6) . ?
N1 H1 0.9582 . ?
N1 H2 0.9100 . ?
N2 C2 1.484(6) . ?
N2 C4 1.503(6) . ?
N2 H3 0.8979 . ?
N2 H4 0.9409 . ?
N3 C5 1.464(6) . ?
N3 C6 1.485(7) . ?
N3 H5 0.9743 . ?
N3 H6 0.8512 . ?
C1 C2 1.497(7) . ?
C1 H7 0.8945 . ?
C1 H8 0.9241 . ?
C2 H9 0.8474 . ?
C2 H10 1.0491 . ?
C3 C4 1.519(7) . ?
C3 H11 0.9760 . ?
C3 H12 1.0176 . ?
C4 H13 0.9453 . ?
C4 H14 0.9753 . ?
C5 C6 1.506(7) 3_565 ?
C5 H15 0.8449 . ?
C5 H16 0.9841 . ?
C6 C5 1.506(7) 3_565 ?
C6 H17 1.0096 . ?
C6 H18 0.9204 . ?
