#------------------------------------------------------------------------------
#$Date: 2018-08-26 03:52:25 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301047.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_4301047
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 Ga8 N6 O46 P10'
_chemical_formula_weight         1880.02
_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                 96.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8547(14)
_cell_length_b                   9.6124(5)
_cell_length_c                   9.7184(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2397.9(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.604
_cod_duplicate_entry             4308433
_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               4301047
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 0.369549(14) 0.64222(3) 0.48344(4) 0.00946(9) Uani 1 1 d . . .
Ga2 Ga 0.166699(15) 0.37472(3) 0.33875(4) 0.01279(10) Uani 1 1 d . . .
Ga3 Ga 0.474540(14) 0.13308(3) 0.77761(3) 0.00899(9) Uani 1 1 d . . .
Ga4 Ga 0.174124(15) 0.71508(4) 0.08976(4) 0.01209(9) Uani 1 1 d . . .
P1 P 0.18908(3) 0.38567(8) 0.03272(8) 0.01145(18) Uani 1 1 d . . .
P2 P 0.44024(3) 0.39385(8) 0.58787(8) 0.00826(17) Uani 1 1 d . . .
P3 P 0.09854(3) 0.87152(8) -0.17195(9) 0.01193(18) Uani 1 1 d . . .
P4 P 0.24577(3) 0.61289(8) 0.38699(8) 0.01047(17) Uani 1 1 d . . .
P5 P 0.41949(3) 0.83799(8) 0.70709(8) 0.00868(17) Uani 1 1 d . . .
O1 O 0.18123(10) 0.5386(2) -0.0064(2) 0.0155(5) Uani 1 1 d . . .
O2 O 0.15869(10) 0.3428(2) 0.1532(2) 0.0173(5) Uani 1 1 d . . .
O3 O 0.16451(10) 0.3013(2) -0.0940(2) 0.0178(5) Uani 1 1 d . . .
O4 O 0.24652(10) 0.3515(3) 0.0671(3) 0.0226(6) Uani 1 1 d . . .
O5 O 0.43056(9) 0.2770(2) 0.6888(2) 0.0106(5) Uani 1 1 d . . .
O6 O 0.48622(9) 0.4814(2) 0.6401(2) 0.0148(5) Uani 1 1 d . . .
O7 O 0.38849(9) 0.4822(2) 0.5762(2) 0.0159(5) Uani 1 1 d . . .
O8 O 0.44538(9) 0.3303(2) 0.4463(2) 0.0139(5) Uani 1 1 d . . .
O9 O 0.12620(10) 0.7687(3) -0.0683(2) 0.0218(6) Uani 1 1 d . . .
O10 O 0.11691(10) 0.8585(2) -0.3155(2) 0.0195(5) Uani 1 1 d . . .
O11 O 0.11176(10) 1.0233(2) -0.1181(3) 0.0217(6) Uani 1 1 d . . .
O12 O 0.04005(10) 0.8521(2) -0.1823(3) 0.0226(6) Uani 1 1 d . . .
O13 O 0.22395(10) 0.6692(3) 0.2478(2) 0.0217(6) Uani 1 1 d . . .
O14 O 0.23222(9) 0.6994(2) 0.5085(2) 0.0170(5) Uani 1 1 d . . .
O15 O 0.22834(10) 0.4591(2) 0.4030(2) 0.0191(5) Uani 1 1 d . . .
O16 O 0.30580(10) 0.6057(2) 0.3939(3) 0.0196(5) Uani 1 1 d . . .
O17 O 0.37071(9) 0.7888(2) 0.6068(2) 0.0123(5) Uani 1 1 d . . .
O18 O 0.46664(9) 0.7632(2) 0.6658(2) 0.0129(5) Uani 1 1 d . . .
O19 O 0.42091(9) 0.9956(2) 0.6977(2) 0.0136(5) Uani 1 1 d . . .
O20 O 0.41040(9) 0.7913(2) 0.8562(2) 0.0137(5) Uani 1 1 d . . .
O21 O 0.50923(10) 0.1054(2) 0.5967(2) 0.0176(5) Uani 1 1 d . . .
O22 O 0.16202(11) 0.9027(3) 0.1871(3) 0.0258(6) Uani 1 1 d . . .
O23 O 0.0429(9) 0.9920(15) 0.0968(15) 0.183(11) Uani 0.525(15) 1 d P . .
O23' O 0.0826(10) 1.0872(17) 0.1394(16) 0.183(11) Uani 0.47 1 d P . .
N1 N 0.31908(12) 0.0107(3) 0.4574(3) 0.0193(6) Uani 1 1 d . . .
N2 N 0.30618(12) 0.1670(3) 0.2058(3) 0.0197(7) Uani 1 1 d . . .
N3 N 0.02201(14) 0.6357(3) -0.0102(4) 0.0286(8) Uani 1 1 d . . .
C1 C 0.29459(17) -0.0533(4) 0.3280(4) 0.0267(9) Uani 1 1 d . . .
C2 C 0.26854(15) 0.0557(4) 0.2331(4) 0.0230(8) Uani 1 1 d . . .
C3 C 0.33032(15) 0.2314(4) 0.3380(4) 0.0213(8) Uani 1 1 d . . .
C4 C 0.35704(15) 0.1218(4) 0.4299(4) 0.0226(8) Uani 1 1 d . . .
C5 C -0.03365(17) 0.6183(4) 0.0024(6) 0.0395(12) Uani 1 1 d . . .
C6 C 0.04230(19) 0.5143(5) -0.0818(5) 0.0413(11) Uani 1 1 d . . .
H1 H 0.3378 -0.0451 0.5251 0.050 Uiso 1 1 d . . .
H2 H 0.2939 0.0505 0.5113 0.050 Uiso 1 1 d . . .
H3 H 0.3318 0.1254 0.1631 0.050 Uiso 1 1 d . . .
H4 H 0.2863 0.2318 0.1578 0.050 Uiso 1 1 d . . .
H5 H 0.0250 0.7176 -0.0599 0.050 Uiso 1 1 d . . .
H6 H 0.0473 0.6483 0.0655 0.050 Uiso 1 1 d . . .
H7 H 0.3161 -0.0994 0.2838 0.050 Uiso 1 1 d . . .
H8 H 0.2689 -0.1174 0.3422 0.050 Uiso 1 1 d . . .
H9 H 0.2416 0.1023 0.2767 0.050 Uiso 1 1 d . . .
H10 H 0.2549 0.0163 0.1442 0.050 Uiso 1 1 d . . .
H11 H 0.3033 0.2761 0.3726 0.050 Uiso 1 1 d . . .
H12 H 0.3578 0.2961 0.3152 0.050 Uiso 1 1 d . . .
H13 H 0.3878 0.0826 0.3945 0.050 Uiso 1 1 d . . .
H14 H 0.3702 0.1595 0.5173 0.050 Uiso 1 1 d . . .
H15 H -0.0425 0.6932 0.0529 0.050 Uiso 1 1 d . . .
H16 H -0.0540 0.6054 -0.0996 0.050 Uiso 1 1 d . . .
H17 H 0.0803 0.5318 -0.0968 0.050 Uiso 1 1 d . . .
H18 H 0.0203 0.5118 -0.1808 0.050 Uiso 1 1 d . . .
H19 H 0.5270 0.1718 0.5816 0.050 Uiso 1 1 d . . .
H20 H 0.4821 0.1335 0.5251 0.050 Uiso 1 1 d . . .
H21 H 0.1627 0.9002 0.2725 0.050 Uiso 1 1 d . . .
H22 H 0.1376 0.9728 0.1907 0.050 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 1.804(2) . ?
Ga1 O7 1.820(2) . ?
Ga1 O20 1.835(2) 4_575 ?
Ga1 O17 1.848(2) . ?
Ga2 O11 1.816(2) 4_576 ?
Ga2 O2 1.816(2) . ?
Ga2 O3 1.817(2) 4_566 ?
Ga2 O15 1.830(2) . ?
Ga3 O6 1.898(2) 2_646 ?
Ga3 O8 1.917(2) 4_566 ?
Ga3 O5 1.928(2) . ?
Ga3 O18 1.995(2) 2_646 ?
Ga3 O19 2.004(2) 1_545 ?
Ga3 O21 2.085(2) . ?
Ga4 O9 1.925(2) . ?
Ga4 O13 1.934(2) . ?
Ga4 O1 1.956(2) . ?
Ga4 O14 1.960(2) 4_575 ?
Ga4 O10 1.965(2) 4_576 ?
Ga4 O22 2.078(2) . ?
P1 O4 1.519(3) . ?
P1 O1 1.525(2) . ?
P1 O2 1.542(2) . ?
P1 O3 1.546(2) . ?
P2 O6 1.495(2) . ?
P2 O8 1.526(2) . ?
P2 O5 1.532(2) . ?
P2 O7 1.577(2) . ?
P3 O12 1.515(3) . ?
P3 O9 1.526(2) . ?
P3 O10 1.532(2) . ?
P3 O11 1.573(2) . ?
P4 O13 1.503(2) . ?
P4 O14 1.519(2) . ?
P4 O16 1.547(3) . ?
P4 O15 1.559(2) . ?
P5 O18 1.510(2) . ?
P5 O19 1.519(2) . ?
P5 O20 1.561(2) . ?
P5 O17 1.572(2) . ?
O3 Ga2 1.817(2) 4_565 ?
O6 Ga3 1.898(2) 2_656 ?
O8 Ga3 1.917(2) 4_565 ?
O10 Ga4 1.965(2) 4_575 ?
O11 Ga2 1.816(2) 4_575 ?
O14 Ga4 1.960(2) 4_576 ?
O18 Ga3 1.995(2) 2_656 ?
O19 Ga3 2.004(2) 1_565 ?
O20 Ga1 1.835(2) 4_576 ?
O21 H19 0.8096 . ?
O21 H20 0.9653 . ?
O22 H21 0.8286 . ?
O22 H22 0.9266 . ?
O23 O23' 1.40(3) . ?
N1 C1 1.474(5) . ?
N1 C4 1.496(5) . ?
N1 H1 0.9371 . ?
N1 H2 0.9621 . ?
N2 C2 1.492(5) . ?
N2 C3 1.494(5) . ?
N2 H3 0.9146 . ?
N2 H4 0.9009 . ?
N3 C5 1.468(5) . ?
N3 C6 1.486(6) . ?
N3 H5 0.9317 . ?
N3 H6 0.9320 . ?
C1 C2 1.501(5) . ?
C1 H7 0.8643 . ?
C1 H8 0.9286 . ?
C2 H9 0.9671 . ?
C2 H10 0.9706 . ?
C3 C4 1.496(5) . ?
C3 H11 0.9174 . ?
C3 H12 0.9889 . ?
C4 H13 0.9790 . ?
C4 H14 0.9483 . ?
C5 C6 1.520(6) 3_565 ?
C5 H15 0.9159 . ?
C5 H16 1.0722 . ?
C6 C5 1.520(6) 3_565 ?
C6 H17 1.0243 . ?
C6 H18 1.0579 . ?
