#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300837.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_4300837
_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 H22 Cl La N3 O9 P3'
_chemical_formula_weight  583.57
_symmetry_cell_setting  'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a  6.1071(6)
_cell_length_b  21.710(2)
_cell_length_c  13.7316(13)
_cell_angle_alpha  90.00
_cell_angle_beta  102.521(2)
_cell_angle_gamma  90.00
_cell_volume  1777.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.181
_diffrn_ambient_temperature  295(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 0.34031(11) 0.48499(3) 0.62502(5) 0.0109(2) Uani 1 1 d . . .
Cl1 Cl 0.2131(6) 0.32672(17) 1.0551(3) 0.0365(9) Uani 1 1 d . . .
P1 P -0.1736(5) 0.55863(12) 0.6571(2) 0.0124(6) Uani 1 1 d . . .
P2 P -0.2026(5) 0.39320(13) 0.5595(2) 0.0131(6) Uani 1 1 d . . .
P3 P 0.6059(5) 0.38540(13) 0.8466(2) 0.0163(7) Uani 1 1 d . . .
O1 O -0.2726(13) 0.5316(3) 0.5563(6) 0.0170(18) Uani 1 1 d . . .
O2 O 0.0653(12) 0.5401(3) 0.7038(6) 0.0159(17) Uani 1 1 d . . .
O3 O -0.3331(13) 0.5476(3) 0.7286(6) 0.0164(17) Uani 1 1 d . . .
O4 O 0.0390(12) 0.4098(4) 0.6039(6) 0.0214(19) Uani 1 1 d . . .
O5 O -0.2782(13) 0.4094(3) 0.4505(6) 0.0168(17) Uani 1 1 d . . .
O6 O -0.3643(14) 0.4100(4) 0.6232(6) 0.0229(19) Uani 1 1 d . . .
O7 O 0.4288(12) 0.4293(3) 0.7947(6) 0.0179(18) Uani 1 1 d . . .
O8 O 0.5845(15) 0.3763(4) 0.9590(6) 0.025(2) Uani 1 1 d . . .
H8 H 0.5695 0.4100 0.9838 0.037 Uiso 1 1 calc R . .
O9 O 0.6261(14) 0.3236(4) 0.8024(6) 0.025(2) Uani 1 1 d . . .
C1 C -0.187(2) 0.6413(5) 0.6305(9) 0.018(3) Uani 1 1 d . . .
H1A H -0.1052 0.6495 0.5788 0.022 Uiso 1 1 calc R . .
H1B H -0.3425 0.6525 0.6044 0.022 Uiso 1 1 calc R . .
C2 C -0.161(2) 0.7476(5) 0.7012(9) 0.021(3) Uani 1 1 d . . .
H2A H -0.3231 0.7499 0.6789 0.025 Uiso 1 1 calc R . .
H2B H -0.0952 0.7638 0.6484 0.025 Uiso 1 1 calc R . .
C3 C -0.090(2) 0.7866(5) 0.7924(9) 0.017(3) Uani 1 1 d . . .
H3A H -0.1723 0.7742 0.8421 0.021 Uiso 1 1 calc R . .
H3B H -0.1265 0.8293 0.7755 0.021 Uiso 1 1 calc R . .
C4 C 0.2386(19) 0.7152(5) 0.8423(9) 0.018(3) Uani 1 1 d . . .
H4A H 0.4013 0.7142 0.8579 0.021 Uiso 1 1 calc R . .
H4B H 0.1875 0.6948 0.8962 0.021 Uiso 1 1 calc R . .
C5 C 0.154(2) 0.6804(6) 0.7476(9) 0.025(3) Uani 1 1 d . . .
H5A H 0.2151 0.6985 0.6945 0.030 Uiso 1 1 calc R . .
H5B H 0.2047 0.6380 0.7561 0.030 Uiso 1 1 calc R . .
C6 C 0.214(2) 0.8089(5) 0.9385(9) 0.022(3) Uani 1 1 d . . .
H6A H 0.3627 0.7959 0.9724 0.026 Uiso 1 1 calc R . .
H6B H 0.1084 0.7929 0.9759 0.026 Uiso 1 1 calc R . .
C7 C 0.8797(18) 0.4228(5) 0.8667(9) 0.017(3) Uani 1 1 d . . .
H7A H 0.9812 0.4007 0.9194 0.021 Uiso 1 1 calc R . .
H7B H 0.9365 0.4182 0.8064 0.021 Uiso 1 1 calc R . .
C8 C 0.7632(18) 0.5080(5) 0.9732(8) 0.017(2) Uani 1 1 d . . .
H8A H 0.7496 0.5525 0.9748 0.021 Uiso 1 1 calc R . .
H8B H 0.6131 0.4909 0.9558 0.021 Uiso 1 1 calc R . .
C9 C 1.1221(17) 0.5146(6) 0.9247(8) 0.018(2) Uani 1 1 d . . .
H9A H 1.1182 0.5593 0.9249 0.022 Uiso 1 1 calc R . .
H9B H 1.2079 0.5017 0.8766 0.022 Uiso 1 1 calc R . .
N1 N -0.0936(15) 0.6819(4) 0.7195(7) 0.016(2) Uani 1 1 d . . .
H1 H -0.1478 0.6681 0.7723 0.019 Uiso 1 1 calc R . .
N2 N 0.1613(15) 0.7810(4) 0.8364(7) 0.014(2) Uani 1 1 d . . .
H2 H 0.2369 0.8022 0.7969 0.017 Uiso 1 1 calc R . .
N3 N 0.8889(14) 0.4905(4) 0.8940(6) 0.0141(19) Uani 1 1 d . . .
H3 H 0.8230 0.5113 0.8377 0.017 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 0.0112(3) 0.0122(3) 0.0092(3) -0.0003(3) 0.0018(2) -0.0002(3)
Cl1 0.0266(18) 0.041(2) 0.043(2) 0.0164(17) 0.0099(16) 0.0025(15)
P1 0.0130(15) 0.0100(13) 0.0137(15) -0.0001(11) 0.0017(13) -0.0007(11)
P2 0.0141(15) 0.0104(14) 0.0152(16) 0.0004(12) 0.0044(12) 0.0004(11)
P3 0.0147(16) 0.0183(15) 0.0154(16) 0.0017(12) 0.0022(12) -0.0001(12)
O1 0.025(4) 0.010(4) 0.014(4) -0.003(3) 0.000(4) -0.003(3)
O2 0.016(4) 0.017(4) 0.014(4) 0.000(3) 0.000(3) 0.003(3)
O3 0.018(4) 0.021(4) 0.012(4) 0.001(3) 0.008(3) 0.002(3)
O4 0.005(4) 0.020(4) 0.037(5) 0.005(4) 0.001(4) -0.007(3)
O5 0.022(4) 0.015(4) 0.015(4) 0.003(3) 0.007(4) 0.004(3)
O6 0.027(5) 0.020(4) 0.024(5) 0.004(4) 0.011(4) 0.007(4)
O7 0.014(4) 0.022(4) 0.019(4) 0.003(3) 0.004(4) 0.001(3)
O8 0.034(5) 0.026(5) 0.017(5) 0.006(4) 0.009(4) 0.004(4)
O9 0.033(5) 0.016(4) 0.027(5) -0.003(4) 0.013(4) -0.004(4)
C1 0.021(7) 0.018(6) 0.013(6) -0.009(5) -0.002(5) -0.002(5)
C2 0.023(7) 0.015(6) 0.024(7) 0.006(5) 0.006(6) 0.006(5)
C3 0.024(6) 0.017(6) 0.013(6) -0.001(5) 0.007(5) 0.006(5)
C4 0.016(6) 0.008(5) 0.030(7) 0.008(5) 0.006(5) -0.002(4)
C5 0.025(7) 0.025(7) 0.022(7) -0.003(6) 0.001(6) 0.004(6)
C6 0.020(6) 0.020(6) 0.019(7) 0.002(5) -0.007(5) -0.003(5)
C7 0.015(6) 0.011(5) 0.027(7) -0.006(5) 0.006(5) 0.002(5)
C8 0.011(5) 0.019(6) 0.020(6) -0.005(5) -0.001(5) 0.000(5)
C9 0.010(5) 0.029(6) 0.013(6) 0.000(6) -0.003(4) 0.003(5)
N1 0.019(5) 0.009(4) 0.022(6) 0.007(4) 0.008(4) 0.003(4)
N2 0.019(5) 0.014(5) 0.013(5) 0.006(4) 0.011(4) 0.002(4)
N3 0.015(5) 0.019(5) 0.008(4) 0.001(4) 0.001(4) -0.005(4)
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 O4 2.429(7) . ?
La1 O6 2.434(8) 1_655 ?
La1 O1 2.461(8) 3_566 ?
La1 O2 2.492(8) . ?
La1 O5 2.511(7) 3_566 ?
La1 O3 2.572(8) 1_655 ?
La1 O7 2.576(8) . ?
La1 O1 2.910(8) 1_655 ?
La1 P1 3.316(3) 1_655 ?
P1 O1 1.504(8) . ?
P1 O2 1.515(8) . ?
P1 O3 1.545(8) . ?
P1 C1 1.829(11) . ?
P1 La1 3.316(3) 1_455 ?
P2 O6 1.499(9) . ?
P2 O5 1.509(8) . ?
P2 O4 1.513(8) . ?
P2 C6 1.831(12) 2_546 ?
P3 O9 1.488(8) . ?
P3 O7 1.501(8) . ?
P3 O8 1.589(8) . ?
P3 C7 1.825(11) . ?
O1 La1 2.461(8) 3_566 ?
O1 La1 2.910(8) 1_455 ?
O3 La1 2.572(8) 1_455 ?
O5 La1 2.511(7) 3_566 ?
O6 La1 2.434(8) 1_455 ?
C1 N1 1.515(14) . ?
C2 N1 1.492(13) . ?
C2 C3 1.496(16) . ?
C3 N2 1.527(14) . ?
C4 C5 1.495(16) . ?
C4 N2 1.502(13) . ?
C5 N1 1.478(15) . ?
C6 N2 1.498(15) . ?
C6 P2 1.831(12) 2_556 ?
C7 N3 1.515(13) . ?
C8 C9 1.507(15) 3_767 ?
C8 N3 1.509(14) . ?
C9 N3 1.490(13) . ?
C9 C8 1.507(15) 3_767 ?