#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300838.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_4300838
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Novel framework lanthanum phosphonates: two different polytypes
formed by anion - directed linking of inorganic chains
;
_chemical_formula_sum  'C9 H21 Cl0.50 La N3 O9 P3'
_chemical_formula_weight  564.83
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'C c'
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'
_cell_length_a  6.0394(12)
_cell_length_b  26.524(5)
_cell_length_c  23.431(5)
_cell_angle_alpha  90.00
_cell_angle_beta  93.71(3)
_cell_angle_gamma  90.00
_cell_volume  3745.4(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.003
_diffrn_ambient_temperature  293(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
La1 La 0.75400(17) 0.80541(4) 0.94478(6) 0.0128(3) Uani 1 1 d . . .
La2 La 1.24680(16) 0.72497(4) 1.05484(5) 0.0089(3) Uani 1 1 d . . .
P1 P 1.3855(10) 0.6011(2) 1.1244(3) 0.0120(11) Uiso 1 1 d . . .
P2 P 1.2608(10) 0.86030(18) 1.0223(2) 0.0081(11) Uiso 1 1 d . . .
P3 P 1.7850(10) 0.76698(18) 1.1070(2) 0.0076(11) Uiso 1 1 d . . .
P4 P 0.7315(9) 0.67240(18) 0.9819(2) 0.0078(11) Uiso 1 1 d . . .
P5 P 1.2157(9) 0.76374(18) 0.8932(2) 0.0080(11) Uiso 1 1 d . . .
P6 P 0.6042(10) 0.9325(2) 0.8843(3) 0.0133(12) Uiso 1 1 d . . .
O1 O 1.260(2) 0.6489(5) 1.1181(6) 0.005(3) Uiso 1 1 d . . .
O2 O 1.418(3) 0.5661(5) 1.0748(6) 0.013(3) Uiso 1 1 d . . .
O3 O 1.274(3) 0.5721(5) 1.1739(6) 0.010(3) Uiso 1 1 d . . .
O4 O 1.036(3) 0.8633(5) 0.9843(6) 0.010(3) Uiso 1 1 d . . .
O5 O 1.271(3) 0.8188(5) 1.0676(6) 0.012(3) Uiso 1 1 d . . .
O6 O 1.473(3) 0.8620(5) 0.9879(6) 0.010(3) Uiso 1 1 d . . .
O7 O 1.576(3) 0.7406(6) 1.1258(7) 0.016(3) Uiso 1 1 d . . .
O8 O 1.994(3) 0.7428(5) 1.1328(6) 0.010(3) Uiso 1 1 d . . .
O9 O 1.783(3) 0.7743(5) 1.0439(6) 0.011(3) Uiso 1 1 d . . .
O10 O 0.959(3) 0.6694(5) 1.0168(7) 0.016(3) Uiso 1 1 d . . .
O11 O 0.537(3) 0.6717(5) 1.0191(6) 0.012(3) Uiso 1 1 d . . .
O12 O 0.720(3) 0.7114(5) 0.9360(7) 0.013(3) Uiso 1 1 d . . .
O13 O 1.419(2) 0.7912(4) 0.8730(5) 0.001(2) Uiso 1 1 d . . .
O14 O 0.996(3) 0.7885(6) 0.8686(7) 0.017(3) Uiso 1 1 d . . .
O15 O 1.212(3) 0.7626(5) 0.9601(6) 0.011(3) Uiso 1 1 d . . .
O16 O 0.700(4) 0.9674(8) 0.8414(9) 0.043(5) Uiso 1 1 d . . .
O17 O 0.577(4) 0.9600(8) 0.9379(10) 0.047(6) Uiso 1 1 d . . .
O18 O 0.723(3) 0.8840(6) 0.8877(7) 0.018(4) Uiso 1 1 d . . .
Cl1 Cl 1.7693(18) 0.9567(4) 1.1746(4) 0.062(2) Uiso 1 1 d . . .
C1 C 1.670(4) 0.6143(7) 1.1517(9) 0.007(4) Uiso 1 1 d . . .
H1A H 1.7297 0.5845 1.1712 0.008 Uiso 1 1 calc R . .
H1B H 1.7593 0.6208 1.1195 0.008 Uiso 1 1 calc R . .
C2 C 1.928(4) 0.6616(7) 1.2209(9) 0.012(4) Uiso 1 1 d . . .
H2A H 1.9560 0.6941 1.2388 0.014 Uiso 1 1 calc R . .
H2B H 2.0329 0.6573 1.1915 0.014 Uiso 1 1 calc R . .
C3 C 1.964(4) 0.6202(7) 1.2654(9) 0.010(4) Uiso 1 1 d . . .
H3A H 1.9459 0.5876 1.2469 0.012 Uiso 1 1 calc R . .
H3B H 2.1140 0.6222 1.2826 0.012 Uiso 1 1 calc R . .
C4 C 1.572(4) 0.6243(8) 1.2852(9) 0.014(5) Uiso 1 1 d . . .
H4A H 1.4700 0.6299 1.3149 0.016 Uiso 1 1 calc R . .
H4B H 1.5386 0.5915 1.2683 0.016 Uiso 1 1 calc R . .
C5 C 1.537(4) 0.6649(7) 1.2395(9) 0.012(4) Uiso 1 1 d . . .
H5A H 1.3864 0.6628 1.2227 0.015 Uiso 1 1 calc R . .
H5B H 1.5557 0.6978 1.2573 0.015 Uiso 1 1 calc R . .
C6 C 1.274(4) 0.9208(7) 1.0625(9) 0.010(4) Uiso 1 1 d . . .
H6A H 1.1420 0.9241 1.0839 0.012 Uiso 1 1 calc R . .
H6B H 1.4019 0.9205 1.0897 0.012 Uiso 1 1 calc R . .
C7 C 1.386(4) 1.0110(7) 1.0539(9) 0.008(4) Uiso 1 1 d . . .
H7A H 1.5327 1.0028 1.0709 0.010 Uiso 1 1 calc R . .
H7B H 1.2934 1.0203 1.0844 0.010 Uiso 1 1 calc R . .
C8 C 1.404(4) 1.0557(8) 1.0125(10) 0.017(5) Uiso 1 1 d . . .
H8A H 1.4679 1.0846 1.0329 0.021 Uiso 1 1 calc R . .
H8B H 1.5006 1.0468 0.9825 0.021 Uiso 1 1 calc R . .
C9 C 1.079(4) 1.0221(8) 0.9550(10) 0.017(5) Uiso 1 1 d . . .
H9A H 0.9310 1.0299 0.9388 0.021 Uiso 1 1 calc R . .
H9B H 1.1698 1.0131 0.9239 0.021 Uiso 1 1 calc R . .
C10 C 1.067(4) 0.9782(8) 0.9954(10) 0.020(5) Uiso 1 1 d . . .
H10A H 0.9675 0.9864 1.0249 0.025 Uiso 1 1 calc R . .
H10B H 1.0072 0.9491 0.9746 0.025 Uiso 1 1 calc R . .
C11 C 1.771(5) 0.8320(9) 1.1308(11) 0.022(5) Uiso 1 1 d . . .
H11A H 1.8988 0.8497 1.1178 0.027 Uiso 1 1 calc R . .
H11B H 1.6401 0.8472 1.1115 0.027 Uiso 1 1 calc R . .
C12 C 1.563(5) 0.8215(11) 1.2146(14) 0.041(7) Uiso 1 1 d . . .
H12A H 1.5575 0.7855 1.2072 0.050 Uiso 1 1 calc R . .
H12B H 1.4360 0.8367 1.1937 0.050 Uiso 1 1 calc R . .
C13 C 1.543(5) 0.8310(11) 1.2826(12) 0.039(7) Uiso 1 1 d . . .
H13A H 1.5467 0.8667 1.2916 0.047 Uiso 1 1 calc R . .
H13B H 1.4084 0.8164 1.2957 0.047 Uiso 1 1 calc R . .
C14 C 1.941(7) 0.8297(15) 1.2929(16) 0.060(10) Uiso 1 1 d . . .
H14A H 2.0675 0.8121 1.3112 0.072 Uiso 1 1 calc R . .
H14B H 1.9451 0.8645 1.3055 0.072 Uiso 1 1 calc R . .
C15 C 1.947(7) 0.8268(14) 1.2276(16) 0.059(10) Uiso 1 1 d . . .
H15A H 2.0709 0.8470 1.2168 0.070 Uiso 1 1 calc R . .
H15B H 1.9790 0.7921 1.2179 0.070 Uiso 1 1 calc R . .
C16 C 0.689(4) 0.6115(7) 0.9438(10) 0.013(5) Uiso 1 1 d . . .
H16A H 0.5524 0.6127 0.9198 0.016 Uiso 1 1 calc R . .
H16B H 0.8106 0.6056 0.9195 0.016 Uiso 1 1 calc R . .
C17 C 1.218(5) 0.6994(9) 0.8704(11) 0.020(5) Uiso 1 1 d . . .
H17A H 1.3423 0.6822 0.8902 0.024 Uiso 1 1 calc R . .
H17B H 1.0830 0.6831 0.8810 0.024 Uiso 1 1 calc R . .
C18 C 0.311(4) 0.9184(8) 0.8541(10) 0.015(5) Uiso 1 1 d . . .
H18A H 0.2195 0.9096 0.8852 0.018 Uiso 1 1 calc R . .
H18B H 0.2484 0.9484 0.8358 0.018 Uiso 1 1 calc R . .
N1 N 1.694(3) 0.6601(6) 1.1938(8) 0.011(4) Uiso 1 1 d . . .
H1 H 1.6766 0.6884 1.1719 0.013 Uiso 1 1 calc R . .
N2 N 1.804(3) 0.6245(6) 1.3109(7) 0.007(4) Uiso 1 1 d . . .
H2 H 1.8289 0.6541 1.3299 0.008 Uiso 1 1 calc R . .
N3 N 1.289(3) 0.9651(6) 1.0228(8) 0.014(4) Uiso 1 1 d . . .
H3 H 1.3795 0.9565 0.9949 0.017 Uiso 1 1 calc R . .
N4 N 0.678(3) 0.5689(6) 0.9866(8) 0.009(4) Uiso 1 1 d . . .
H4 H 0.5896 0.5781 1.0148 0.011 Uiso 1 1 calc R . .
N5 N 1.762(4) 0.8416(8) 1.1934(9) 0.025(5) Uiso 1 1 d . . .
H5 H 1.7523 0.8756 1.1973 0.030 Uiso 1 1 calc R . .
N6 N 1.236(4) 0.6941(7) 0.8073(9) 0.020(4) Uiso 1 1 d . . .
H6 H 1.2353 0.7258 0.7924 0.024 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.0144(7) 0.0157(6) 0.0079(6) 0.0047(5) -0.0015(5) -0.0032(5)
La2 0.0121(7) 0.0087(5) 0.0058(6) 0.0021(4) 0.0009(5) 0.0004(5)
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
La1 O14 2.422(16) . ?
La1 O4 2.429(15) . ?
La1 O9 2.460(14) 1_455 ?
La1 O18 2.477(16) . ?
La1 O12 2.511(14) . ?
La1 O6 2.522(15) 1_455 ?
La1 O13 2.573(14) 1_455 ?
La1 O15 2.991(15) . ?
La1 P5 3.300(6) . ?
La2 O10 2.407(16) . ?
La2 O15 2.430(14) . ?
La2 O11 2.440(15) 1_655 ?
La2 O1 2.502(13) . ?
La2 O8 2.502(15) 1_455 ?
La2 O5 2.508(14) . ?
La2 O7 2.541(17) . ?
La2 P3 3.310(6) 1_455 ?
P1 O1 1.481(14) . ?
P1 O2 1.509(15) . ?
P1 O3 1.577(15) . ?
P1 C1 1.83(2) . ?
P2 O5 1.528(15) . ?
P2 O6 1.561(16) . ?
P2 O4 1.579(17) . ?
P2 C6 1.86(2) . ?
P3 O9 1.491(15) . ?
P3 O8 1.506(16) . ?
P3 O7 1.534(17) . ?
P3 C11 1.82(2) . ?
P3 La2 3.310(6) 1_655 ?
P4 O12 1.490(15) . ?
P4 O11 1.509(16) . ?
P4 O10 1.553(18) . ?
P4 C16 1.86(2) . ?
P5 O13 1.529(14) . ?
P5 O14 1.557(17) . ?
P5 O15 1.570(16) . ?
P5 C17 1.79(2) . ?
P6 O18 1.471(16) . ?
P6 O17 1.47(2) . ?
P6 O16 1.51(2) . ?
P6 C18 1.90(3) . ?
O6 La1 2.522(14) 1_655 ?
O8 La2 2.502(15) 1_655 ?
O9 La1 2.460(14) 1_655 ?
O11 La2 2.440(15) 1_455 ?
O13 La1 2.573(13) 1_655 ?
C1 N1 1.57(2) . ?
C2 N1 1.52(3) . ?
C2 C3 1.52(3) . ?
C3 N2 1.49(3) . ?
C4 N2 1.49(3) . ?
C4 C5 1.52(3) . ?
C5 N1 1.48(3) . ?
C6 N3 1.51(3) . ?
C7 N3 1.52(3) . ?
C7 C8 1.54(3) . ?
C8 N4 1.50(3) 3 ?
C9 C10 1.50(3) . ?
C9 N4 1.55(3) 3 ?
C10 N3 1.49(3) . ?
C11 N5 1.49(3) . ?
C12 N5 1.43(4) . ?
C12 C13 1.63(4) . ?
C13 N6 1.43(4) 4_565 ?
C14 N6 1.45(4) 4_565 ?
C14 C15 1.54(5) . ?
C15 N5 1.39(4) . ?
C16 N4 1.51(3) . ?
C17 N6 1.50(3) . ?
C18 N2 1.52(3) 4_364 ?
N2 C18 1.52(3) 4_665 ?
N4 C8 1.50(3) 3_445 ?
N4 C9 1.55(3) 3_445 ?
N6 C13 1.43(4) 4_464 ?
N6 C14 1.45(4) 4_464 ?