#------------------------------------------------------------------------------
#$Date: 2018-08-26 03:52:25 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301045.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_4301045
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            'C4 H17 Ga3 N3 O17 P3.5'
_chemical_formula_weight         696.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.052(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.842(3)
_cell_length_b                   11.968(2)
_cell_length_c                   16.512(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3667.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.524
_cod_duplicate_entry             4308431
_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      'C 2/c'
_cod_original_formula_sum        'C4 H17 Ga3 N3 O17 P3.50'
_cod_database_code               4301045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.03767(3) -0.42942(5) 0.14300(4) 0.01171(15) Uani 1 1 d . . .
Ga2 Ga 0.00973(3) 0.07892(5) 0.07778(4) 0.01011(15) Uani 1 1 d . . .
Ga3 Ga -0.06722(3) -0.19567(5) 0.08765(4) 0.00972(15) Uani 1 1 d . . .
P1 P 0.0000 -0.01926(16) 0.2500 0.0102(4) Uani 1 2 d S . .
P2 P 0.03056(7) -0.66484(11) 0.04829(9) 0.0103(3) Uani 1 1 d . . .
P3 P -0.11521(7) -0.42237(11) 0.14394(9) 0.0120(3) Uani 1 1 d . . .
P4 P 0.14404(7) 0.01572(12) 0.04951(9) 0.0116(3) Uani 1 1 d . . .
O1 O -0.0609(2) -0.0928(3) 0.1827(2) 0.0139(8) Uani 1 1 d . . .
O2 O 0.0302(2) 0.0583(3) 0.2008(2) 0.0154(8) Uani 1 1 d . . .
O3 O 0.0662(2) -0.5782(3) 0.1243(2) 0.0144(8) Uani 1 1 d . . .
O4 O 0.0370(2) -0.3847(3) 0.0316(2) 0.0152(8) Uani 1 1 d . . .
O5 O -0.08351(19) -0.2971(3) -0.0135(2) 0.0122(8) Uani 1 1 d . . .
O6 O 0.0088(2) 0.2373(3) 0.0909(2) 0.0149(8) Uani 1 1 d . . .
O7 O -0.0497(2) -0.4753(3) 0.1399(3) 0.0177(8) Uani 1 1 d . . .
O8 O -0.1199(2) -0.2957(3) 0.1281(3) 0.0154(8) Uani 1 1 d . . .
O9 O 0.1120(2) -0.4454(3) 0.2621(3) 0.0178(8) Uani 1 1 d . . .
O10 O -0.1839(2) -0.4793(3) 0.0710(3) 0.0193(9) Uani 1 1 d . . .
O11 O 0.1119(2) 0.0535(3) 0.1129(2) 0.0145(8) Uani 1 1 d . . .
O12 O -0.09618(19) 0.0758(3) 0.0156(3) 0.0142(8) Uani 1 1 d . . .
O13 O -0.15259(19) -0.1154(3) 0.0039(2) 0.0123(8) Uani 1 1 d . . .
O14 O 0.2198(2) -0.0330(3) 0.1087(3) 0.0204(9) Uani 1 1 d . . .
O15 O -0.00128(19) -0.0922(3) 0.0524(2) 0.0104(7) Uani 1 1 d . . .
O16 O 0.02506(19) -0.2710(3) 0.1634(2) 0.0121(7) Uani 1 1 d . . .
N1 N -0.0545(9) 0.2838(10) 0.2122(12) 0.278(16) Uani 1 1 d D . .
N2 N -0.1923(7) 0.3117(10) 0.2366(8) 0.131(4) Uani 1 1 d D . .
N3 N -0.2474(5) 0.3304(10) 0.4132(7) 0.130(5) Uani 1 1 d D . .
C1 C -0.1340(9) 0.2640(18) 0.1599(16) 0.251(16) Uani 1 1 d D . .
C2 C -0.1747(7) 0.2051(14) 0.2023(9) 0.233(16) Uani 1 1 d D . .
C3 C -0.2401(11) 0.284(2) 0.2798(12) 0.42(3) Uani 1 1 d D . .
C4 C -0.2549(10) 0.3807(19) 0.3270(9) 0.81(3) Uani 1 1 d D . .
O17 O 0.1618(9) -0.2847(15) 0.0555(18) 0.343(14) Uani 1 1 d . . .
H1 H 0.0422 -0.1221 0.0818 0.050 Uiso 1 1 d . . .
H2 H 0.0514 -0.2431 0.2160 0.050 Uiso 1 1 d . . .
H3 H 0.1793 -0.3940 0.0632 0.050 Uiso 1 1 d . . .
H4 H 0.1535 -0.2921 -0.0154 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 O7 1.880(4) . ?
Ga1 O9 1.880(4) . ?
Ga1 O4 1.910(4) . ?
Ga1 O3 1.946(4) . ?
Ga1 O16 1.965(4) . ?
Ga2 O2 1.893(4) . ?
Ga2 O6 1.909(4) . ?
Ga2 O11 1.959(4) . ?
Ga2 O12 1.966(4) . ?
Ga2 O15 2.082(3) 5 ?
Ga2 O15 2.082(3) . ?
Ga3 O8 1.937(4) . ?
Ga3 O13 1.940(4) . ?
Ga3 O1 1.951(4) . ?
Ga3 O5 1.965(3) . ?
Ga3 O16 1.972(4) . ?
Ga3 O15 2.118(3) . ?
P1 O1 1.529(4) . ?
P1 O1 1.529(4) 2 ?
P1 O2 1.543(4) . ?
P1 O2 1.543(4) 2 ?
P2 O5 1.527(4) 5_545 ?
P2 O3 1.534(4) . ?
P2 O6 1.537(4) 1_545 ?
P2 O4 1.544(4) 5_545 ?
P3 O8 1.534(4) . ?
P3 O7 1.535(4) . ?
P3 O9 1.547(4) 2 ?
P3 O10 1.548(4) . ?
P4 O12 1.542(4) 5 ?
P4 O13 1.541(4) 5 ?
P4 O11 1.546(4) . ?
P4 O14 1.545(4) . ?
O4 P2 1.544(4) 5_545 ?
O5 P2 1.527(4) 5_545 ?
O6 P2 1.537(4) 1_565 ?
O9 P3 1.547(4) 2 ?
O12 P4 1.542(4) 5 ?
O13 P4 1.541(4) 5 ?
O15 Ga2 2.082(3) 5 ?
O15 H1 0.8858 . ?
O16 H2 0.8559 . ?
N1 C1 1.499(6) . ?
N2 C3 1.503(6) . ?
N2 C2 1.506(6) . ?
N3 C4 1.487(6) . ?
C1 C2 1.500(6) . ?
C3 C4 1.504(6) . ?
O17 H3 1.3488 . ?
O17 H4 1.1061 . ?
