#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100442.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_8100442
loop_
_publ_author_name
'Van Meervelt, Luc'
'Uytterhoeven, Koen'
'Van Deun, Rik'
'Binnemans, Koen'
_publ_section_title
;
Crystal structure of tris(N-(n-butyl)-4-methoxy-2-hydroxybenzaldimine)-
tris(nitrato)lanthanum(III), La(C₁₂H₁₇NO₂)3(NO₃)₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              488
_journal_page_last               490
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C36 H51 La N6 O15'
_chemical_formula_structural     'La(LH)3 (N O3)3'
_chemical_formula_sum            'C36 H51 La N6 O15'
_chemical_formula_weight         946.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.50(2)
_cell_angle_beta                 98.870(10)
_cell_angle_gamma                92.52(2)
_cell_formula_units_Z            2
_cell_length_a                   11.455(2)
_cell_length_b                   13.859(3)
_cell_length_c                   14.101(4)
_cell_measurement_temperature    289(2)
_cell_volume                     2182.4(9)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.441
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.56017(3) 0.26811(2) 0.72623(2) 0.04358(11) Uani 1 2 i d . . .
C1 C 0.6686(4) 0.0791(3) 0.5715(3) 0.0461(12) Uani 1 2 i d . . .
C2 C 0.7507(4) 0.1278(4) 0.5289(3) 0.0535(13) Uani 1 2 i d . . .
H2 H 0.7528 0.1955 0.5341 0.064 Uiso 1 2 i calc R . .
C3 C 0.8279(5) 0.0773(4) 0.4797(4) 0.0623(14) Uani 1 2 i d . . .
C4 C 0.8249(6) -0.0242(4) 0.4691(4) 0.0759(17) Uani 1 2 i d . . .
H4 H 0.8773 -0.0579 0.4345 0.091 Uiso 1 2 i calc R . .
C5 C 0.7469(5) -0.0732(4) 0.5087(4) 0.0692(16) Uani 1 2 i d . . .
H5 H 0.7459 -0.1411 0.5013 0.083 Uiso 1 2 i calc R . .
C6 C 0.6670(4) -0.0247(3) 0.5607(3) 0.0519(13) Uani 1 2 i d . . .
O7 O 0.5956(3) 0.1271(2) 0.6191(2) 0.0591(9) Uani 1 2 i d . . .
O8 O 0.9096(4) 0.1189(3) 0.4365(3) 0.0848(12) Uani 1 2 i d . . .
C9 C 0.9200(6) 0.2222(5) 0.4445(5) 0.099(2) Uani 1 2 i d . . .
H9A H 0.8468 0.2446 0.4155 0.149 Uiso 1 2 i calc R . .
H9B H 0.9826 0.2412 0.4115 0.149 Uiso 1 2 i calc R . .
H9C H 0.9376 0.2507 0.5118 0.149 Uiso 1 2 i calc R . .
C10 C 0.5904(5) -0.0796(4) 0.6053(3) 0.0553(13) Uani 1 2 i d . . .
H10 H 0.5941 -0.1471 0.5949 0.066 Uiso 1 2 i calc R . .
N11 N 0.5159(4) -0.0449(3) 0.6589(3) 0.0596(12) Uani 1 2 i d . . .
H11 H 0.518(5) 0.012(4) 0.664(4) 0.071 Uiso 1 2 i d . . .
C12 C 0.4442(5) -0.1002(4) 0.7104(4) 0.0669(15) Uani 1 2 i d . . .
H12A H 0.4442 -0.1693 0.6856 0.080 Uiso 1 2 i calc R . .
H12B H 0.3633 -0.0815 0.6992 0.080 Uiso 1 2 i calc R . .
C13 C 0.4904(5) -0.0827(4) 0.8183(4) 0.0671(15) Uani 1 2 i d . . .
H13A H 0.4952 -0.0129 0.8411 0.081 Uiso 1 2 i calc R . .
H13B H 0.4332 -0.1129 0.8509 0.081 Uiso 1 2 i calc R . .
C14 C 0.6092(6) -0.1206(4) 0.8483(4) 0.0813(18) Uani 1 2 i d . . .
H14A H 0.6677 -0.0878 0.8189 0.098 Uiso 1 2 i calc R . .
H14B H 0.6060 -0.1898 0.8230 0.098 Uiso 1 2 i calc R . .
C15 C 0.6493(7) -0.1062(5) 0.9571(5) 0.119(3) Uani 1 2 i d . . .
H15A H 0.6598 -0.0375 0.9820 0.179 Uiso 1 2 i calc R . .
H15B H 0.7230 -0.1357 0.9712 0.179 Uiso 1 2 i calc R . .
H15C H 0.5905 -0.1362 0.9872 0.179 Uiso 1 2 i calc R . .
C16 C 0.4774(4) 0.5089(3) 0.7855(3) 0.0444(11) Uani 1 2 i d . . .
C17 C 0.3949(4) 0.5127(3) 0.7022(3) 0.0506(12) Uani 1 2 i d . . .
H17 H 0.3881 0.4619 0.6502 0.061 Uiso 1 2 i calc R . .
C18 C 0.3244(4) 0.5884(3) 0.6951(3) 0.0487(12) Uani 1 2 i d . . .
C19 C 0.3297(5) 0.6648(3) 0.7728(4) 0.0577(13) Uani 1 2 i d . . .
H19 H 0.2792 0.7152 0.7686 0.069 Uiso 1 2 i calc R . .
C20 C 0.4101(4) 0.6642(3) 0.8549(4) 0.0532(13) Uani 1 2 i d . . .
H20 H 0.4145 0.7154 0.9063 0.064 Uiso 1 2 i calc R . .
C21 C 0.4866(4) 0.5879(3) 0.8636(3) 0.0431(11) Uani 1 2 i d . . .
O22 O 0.5451(3) 0.4361(2) 0.7923(2) 0.0598(9) Uani 1 2 i d . . .
O23 O 0.2424(3) 0.5973(3) 0.6166(3) 0.0671(10) Uani 1 2 i d . . .
C24 C 0.2294(5) 0.5224(4) 0.5332(4) 0.0797(17) Uani 1 2 i d . . .
H24A H 0.3031 0.5181 0.5089 0.120 Uiso 1 2 i calc R . .
H24B H 0.1691 0.5381 0.4837 0.120 Uiso 1 2 i calc R . .
H24C H 0.2072 0.4609 0.5512 0.120 Uiso 1 2 i calc R . .
C25 C 0.5704(4) 0.5921(3) 0.9488(4) 0.0524(13) Uani 1 2 i d . . .
H25 H 0.5707 0.6456 0.9972 0.063 Uiso 1 2 i calc R . .
N26 N 0.6476(4) 0.5277(3) 0.9659(3) 0.0560(11) Uani 1 2 i d . . .
H26 H 0.640(5) 0.480(4) 0.923(4) 0.067 Uiso 1 2 i d . . .
C27 C 0.7411(5) 0.5344(4) 1.0488(4) 0.0673(15) Uani 1 2 i d . . .
H27A H 0.7432 0.4722 1.0726 0.081 Uiso 1 2 i calc R . .
H27B H 0.7244 0.5837 1.1004 0.081 Uiso 1 2 i calc R . .
C28 C 0.8604(4) 0.5605(4) 1.0228(4) 0.0598(14) Uani 1 2 i d . . .
H28A H 0.9216 0.5523 1.0762 0.072 Uiso 1 2 i calc R . .
H28B H 0.8724 0.5152 0.9664 0.072 Uiso 1 2 i calc R . .
C29 C 0.8741(5) 0.6632(4) 1.0014(5) 0.0796(17) Uani 1 2 i d . . .
H29A H 0.8590 0.7088 1.0566 0.095 Uiso 1 2 i calc R . .
H29B H 0.8158 0.6708 0.9458 0.095 Uiso 1 2 i calc R . .
C30 C 0.9969(6) 0.6882(5) 0.9803(5) 0.106(2) Uani 1 2 i d . . .
H30A H 1.0546 0.6852 1.0367 0.159 Uiso 1 2 i calc R . .
H30B H 1.0006 0.7530 0.9639 0.159 Uiso 1 2 i calc R . .
H30C H 1.0132 0.6422 0.9268 0.159 Uiso 1 2 i calc R . .
C31 C 0.8475(4) 0.3733(4) 0.7425(3) 0.0530(13) Uani 1 2 i d . . .
C32 C 0.8229(4) 0.4708(4) 0.7334(3) 0.0556(13) Uani 1 2 i d . . .
H32 H 0.7480 0.4916 0.7394 0.067 Uiso 1 2 i calc R . .
C33 C 0.9073(5) 0.5343(4) 0.7159(4) 0.0639(14) Uani 1 2 i d . . .
C34 C 1.0209(5) 0.5047(5) 0.7078(4) 0.0740(16) Uani 1 2 i d . . .
H34 H 1.0789 0.5493 0.6974 0.089 Uiso 1 2 i calc R . .
C35 C 1.0470(5) 0.4117(5) 0.7149(4) 0.0703(16) Uani 1 2 i d . . .
H35 H 1.1224 0.3925 0.7079 0.084 Uiso 1 2 i calc R . .
C36 C 0.9615(5) 0.3437(4) 0.7328(4) 0.0587(14) Uani 1 2 i d . . .
O37 O 0.7680(3) 0.3136(2) 0.7600(3) 0.0643(9) Uani 1 2 i d . . .
O38 O 0.8909(4) 0.6283(3) 0.7034(3) 0.0882(12) Uani 1 2 i d . . .
C39 C 0.7770(7) 0.6627(5) 0.7047(6) 0.105(2) Uani 1 2 i d . . .
H39A H 0.7225 0.6265 0.6515 0.158 Uiso 1 2 i calc R . .
H39B H 0.7795 0.7308 0.6987 0.158 Uiso 1 2 i calc R . .
H39C H 0.7515 0.6542 0.7649 0.158 Uiso 1 2 i calc R . .
C40 C 0.9922(5) 0.2478(5) 0.7383(4) 0.0681(15) Uani 1 2 i d . . .
H40 H 1.0686 0.2333 0.7294 0.082 Uiso 1 2 i calc R . .
N41 N 0.9235(4) 0.1777(4) 0.7545(4) 0.0708(13) Uani 1 2 i d . . .
H41 H 0.848(5) 0.200(4) 0.768(4) 0.085 Uiso 1 2 i d . . .
C42 C 0.9533(6) 0.0730(5) 0.7524(5) 0.0871(19) Uani 1 2 i d . . .
H42A H 0.8911 0.0305 0.7099 0.105 Uiso 1 2 i calc R . .
H42B H 1.0267 0.0634 0.7270 0.105 Uiso 1 2 i calc R . .
C43 C 0.9655(7) 0.0483(6) 0.8485(5) 0.117(3) Uani 1 2 i d . . .
H43A H 0.8964 0.0657 0.8776 0.140 Uiso 1 2 i calc R . .
H43B H 1.0349 0.0838 0.8890 0.140 Uiso 1 2 i calc R . .
C44 C 0.9790(9) -0.0684(7) 0.8401(8) 0.171(5) Uani 1 2 i d . . .
H44A H 0.9624 -0.0902 0.8992 0.205 Uiso 1 2 i calc R . .
H44B H 0.9217 -0.1023 0.7864 0.205 Uiso 1 2 i calc R . .
C45 C 1.0947(8) -0.0920(6) 0.8254(6) 0.142(3) Uani 1 2 i d . . .
H45A H 1.1130 -0.0670 0.7691 0.213 Uiso 1 2 i calc R . .
H45B H 1.0985 -0.1618 0.8157 0.213 Uiso 1 2 i calc R . .
H45C H 1.1508 -0.0634 0.8813 0.213 Uiso 1 2 i calc R . .
N46 N 0.6613(4) 0.1932(4) 0.9124(4) 0.0714(13) Uani 1 2 i d . . .
O47 O 0.6722(3) 0.1469(2) 0.8316(3) 0.0613(9) Uani 1 2 i d . . .
O48 O 0.7040(5) 0.1674(4) 0.9881(3) 0.1191(19) Uani 1 2 i d . . .
O49 O 0.6019(4) 0.2690(3) 0.9118(3) 0.0838(12) Uani 1 2 i d . . .
N50 N 0.3289(4) 0.1858(4) 0.7709(3) 0.0690(13) Uani 1 2 i d . . .
O51 O 0.4067(3) 0.1325(3) 0.7448(3) 0.0752(11) Uani 1 2 i d . . .
O52 O 0.2404(4) 0.1499(4) 0.7923(4) 0.1084(16) Uani 1 2 i d . . .
O53 O 0.3457(4) 0.2747(3) 0.7709(3) 0.0895(13) Uani 1 2 i d . . .
N54 N 0.5015(5) 0.3239(3) 0.5249(4) 0.0647(12) Uani 1 2 i d . . .
O55 O 0.4211(3) 0.2905(3) 0.5646(3) 0.0640(9) Uani 1 2 i d . . .
O56 O 0.6013(4) 0.3455(3) 0.5771(3) 0.0701(10) Uani 1 2 i d . . .
O57 O 0.4846(5) 0.3339(4) 0.4405(3) 0.1089(16) Uani 1 2 i 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
La1 O7 2.377(3) . ?
La1 O37 2.392(3) . ?
La1 O22 2.401(3) . ?
La1 O51 2.586(3) . ?
La1 O49 2.585(4) . ?
La1 O56 2.593(3) . ?
La1 O53 2.631(4) . ?
La1 O55 2.638(3) . ?
La1 O47 2.649(3) . ?
La1 N50 3.029(5) . ?
La1 N54 3.035(5) . ?
La1 N46 3.047(5) . ?
C1 O7 1.297(5) . ?
C1 C2 1.393(7) . ?
C1 C6 1.422(6) . ?
C2 C3 1.361(7) . ?
C2 H2 0.9300 . ?
C3 O8 1.345(6) . ?
C3 C4 1.391(7) . ?
C4 C5 1.335(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(7) . ?
C5 H5 0.9300 . ?
C6 C10 1.413(7) . ?
O8 C9 1.418(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N11 1.288(7) . ?
C10 H10 0.9300 . ?
N11 C12 1.443(6) . ?
N11 H11 0.77(5) . ?
C12 C13 1.511(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O22 1.304(5) . ?
C16 C17 1.398(6) . ?
C16 C21 1.422(6) . ?
C17 C18 1.357(6) . ?
C17 H17 0.9300 . ?
C18 O23 1.361(6) . ?
C18 C19 1.399(7) . ?
C19 C20 1.364(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(6) . ?
C20 H20 0.9300 . ?
C21 C25 1.410(6) . ?
O23 C24 1.433(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N26 1.306(6) . ?
C25 H25 0.9300 . ?
N26 C27 1.448(6) . ?
N26 H26 0.83(5) . ?
C27 C28 1.510(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.506(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O37 1.279(6) . ?
C31 C36 1.407(7) . ?
C31 C32 1.413(7) . ?
C32 C33 1.353(7) . ?
C32 H32 0.9300 . ?
C33 O38 1.357(6) . ?
C33 C34 1.398(8) . ?
C34 C35 1.349(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(7) . ?
C35 H35 0.9300 . ?
C36 C40 1.400(7) . ?
O38 C39 1.411(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N41 1.291(7) . ?
C40 H40 0.9300 . ?
N41 C42 1.502(7) . ?
N41 H41 0.97(6) . ?
C42 C43 1.434(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.620(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.417(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
N46 O48 1.215(6) . ?
N46 O47 1.249(5) . ?
N46 O49 1.276(5) . ?
N50 O52 1.209(5) . ?
N50 O53 1.237(6) . ?
N50 O51 1.247(5) . ?
N54 O57 1.206(5) . ?
N54 O55 1.254(5) . ?
N54 O56 1.258(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206116
