#------------------------------------------------------------------------------
#$Date: 2018-06-07 08:00:31 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100203.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_8100203
loop_
_publ_author_name
'Hu, Mao-Lin'
'Miao, Qian'
'Shi, Qian'
'Cheng, Ya-Qian'
_publ_section_title
;
Crystal structure of tetraaquatetrakis(1,10-phenanthroline)bis(μ-
1,1'-biphenyl-2,2'-dicarboxylato)dilanthanum(III) dichloride tetrahydrate, 
[La₂(H₂O)₄(C₁₂H₈N₂) ₄(C₁₄H₈O₄)₂]Cl₂ · 4H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              442
_journal_page_last               444
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C76 H56 La2 N8 O12, 4(H2 O), 2Cl'
_chemical_formula_sum            'C76 H64 Cl2 La2 N8 O16'
_chemical_formula_weight         1694.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.9240(10)
_cell_angle_beta                 104.6030(10)
_cell_angle_gamma                96.1910(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8310(8)
_cell_length_b                   13.2391(10)
_cell_length_c                   13.2526(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1819.2(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.546
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

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               8100203
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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 0.25789(4) 0.89448(3) 0.08775(3) 0.02229(16) Uani 1 2 i d . . .
Cl1 Cl 0.4933(6) 0.4976(4) 0.8068(5) 0.0710(15) Uani 0.50 2 i d P . .
Cl2 Cl 0.2964(5) 0.5121(5) 0.5781(5) 0.0736(16) Uani 0.50 2 i d P . .
O1 O 0.1718(5) 0.9536(4) 0.2409(4) 0.0349(12) Uani 1 2 i d . . .
O2 O 0.1513(5) 1.0580(4) 0.1168(4) 0.0331(11) Uani 1 2 i d . . .
O3 O 0.3289(5) 1.0349(4) -0.0299(4) 0.0356(12) Uani 1 2 i d . . .
O4 O 0.1540(5) 0.9273(4) -0.0957(4) 0.0393(13) Uani 1 2 i d . . .
O5 O 0.0063(5) 0.8423(4) 0.0319(4) 0.0396(13) Uani 1 2 i d . . .
H5B H -0.0147 0.8087 -0.0255 0.048 Uiso 1 2 i calc R . .
H5A H -0.0269 0.8787 -0.0121 0.059 Uiso 1 2 i d R . .
O6 O 0.4493(5) 0.8443(4) 0.0269(4) 0.0404(13) Uani 1 2 i d . . .
H6A H 0.4988 0.8957 0.0269 0.048 Uiso 1 2 i calc R . .
H6B H 0.4441 0.7819 0.0190 0.048 Uiso 1 2 i d R . .
O7 O 0.4803(10) 0.3533(6) 0.9841(9) 0.074(3) Uani 1 2 i d . . .
O8 O 0.3917(13) 0.4394(12) 0.3743(12) 0.137(5) Uani 1 2 i d . . .
N1 N 0.1739(6) 0.7222(5) 0.1679(5) 0.0356(15) Uani 1 2 i d . . .
N2 N 0.2076(6) 0.7105(5) -0.0288(5) 0.0365(15) Uani 1 2 i d . . .
N3 N 0.4483(6) 0.8493(5) 0.2613(5) 0.0372(15) Uani 1 2 i d . . .
N4 N 0.4368(6) 1.0465(5) 0.2120(5) 0.0351(14) Uani 1 2 i d . . .
C1 C 0.1505(9) 0.7279(7) 0.2622(7) 0.048(2) Uani 1 2 i d . . .
H1 H 0.1509 0.7921 0.2957 0.058 Uiso 1 2 i calc R . .
C2 C 0.1253(11) 0.6417(8) 0.3127(9) 0.064(3) Uani 1 2 i d . . .
H2 H 0.1090 0.6485 0.3783 0.076 Uiso 1 2 i calc R . .
C3 C 0.1251(11) 0.5483(8) 0.2644(10) 0.068(3) Uani 1 2 i d . . .
H3 H 0.1102 0.4903 0.2976 0.081 Uiso 1 2 i calc R . .
C4 C 0.1466(9) 0.5384(7) 0.1663(9) 0.055(3) Uani 1 2 i d . . .
C5 C 0.1426(11) 0.4413(7) 0.1094(12) 0.073(3) Uani 1 2 i d . . .
H5 H 0.1287 0.3817 0.1404 0.088 Uiso 1 2 i calc R . .
C6 C 0.1585(11) 0.4356(7) 0.0127(12) 0.075(4) Uani 1 2 i d . . .
H6 H 0.1557 0.3716 -0.0221 0.089 Uiso 1 2 i calc R . .
C7 C 0.1798(9) 0.5257(7) -0.0400(9) 0.055(3) Uani 1 2 i d . . .
C8 C 0.1915(10) 0.5245(8) -0.1421(10) 0.067(3) Uani 1 2 i d . . .
H8 H 0.1894 0.4624 -0.1802 0.080 Uiso 1 2 i calc R . .
C9 C 0.2058(10) 0.6120(8) -0.1869(9) 0.062(3) Uani 1 2 i d . . .
H9 H 0.2091 0.6107 -0.2564 0.074 Uiso 1 2 i calc R . .
C10 C 0.2154(9) 0.7044(7) -0.1264(7) 0.050(2) Uani 1 2 i d . . .
H10 H 0.2281 0.7648 -0.1566 0.060 Uiso 1 2 i calc R . .
C11 C 0.1872(7) 0.6227(6) 0.0145(7) 0.0404(19) Uani 1 2 i d . . .
C12 C 0.1703(8) 0.6289(6) 0.1188(7) 0.0401(19) Uani 1 2 i d . . .
C13 C 0.4336(8) 1.1426(6) 0.1887(7) 0.0415(19) Uani 1 2 i d . . .
H13 H 0.3831 1.1543 0.1237 0.050 Uiso 1 2 i calc R . .
C14 C 0.5029(10) 1.2277(7) 0.2575(8) 0.054(2) Uani 1 2 i d . . .
H14 H 0.4983 1.2937 0.2381 0.065 Uiso 1 2 i calc R . .
C15 C 0.5770(10) 1.2107(8) 0.3535(8) 0.058(3) Uani 1 2 i d . . .
H15 H 0.6225 1.2654 0.4008 0.069 Uiso 1 2 i calc R . .
C16 C 0.5840(8) 1.1105(8) 0.3802(6) 0.046(2) Uani 1 2 i d . . .
C17 C 0.6625(9) 1.0883(10) 0.4778(7) 0.062(3) Uani 1 2 i d . . .
H17 H 0.7087 1.1418 0.5264 0.075 Uiso 1 2 i calc R . .
C18 C 0.6711(9) 0.9920(10) 0.5009(7) 0.062(3) Uani 1 2 i d . . .
H18 H 0.7229 0.9796 0.5652 0.074 Uiso 1 2 i calc R . .
C19 C 0.6018(8) 0.9080(9) 0.4281(7) 0.052(2) Uani 1 2 i d . . .
C20 C 0.6093(10) 0.8062(10) 0.4493(8) 0.063(3) Uani 1 2 i d . . .
H20 H 0.6607 0.7912 0.5126 0.076 Uiso 1 2 i calc R . .
C21 C 0.5432(10) 0.7319(9) 0.3789(9) 0.063(3) Uani 1 2 i d . . .
H21 H 0.5492 0.6641 0.3914 0.076 Uiso 1 2 i calc R . .
C22 C 0.4623(9) 0.7565(7) 0.2835(7) 0.049(2) Uani 1 2 i d . . .
H22 H 0.4170 0.7031 0.2345 0.059 Uiso 1 2 i calc R . .
C23 C 0.5192(7) 0.9266(6) 0.3317(6) 0.0342(17) Uani 1 2 i d . . .
C24 C 0.5126(7) 1.0298(6) 0.3065(6) 0.0352(17) Uani 1 2 i d . . .
C25 C 0.1370(7) 1.0344(5) 0.2044(6) 0.0295(15) Uani 1 2 i d . . .
C26 C 0.0811(7) 1.1059(6) 0.2686(6) 0.0310(16) Uani 1 2 i d . . .
C27 C 0.1379(8) 1.2069(6) 0.2922(6) 0.0398(18) Uani 1 2 i d . . .
H27 H 0.2074 1.2294 0.2667 0.048 Uiso 1 2 i calc R . .
C28 C 0.0915(9) 1.2735(6) 0.3532(7) 0.046(2) Uani 1 2 i d . . .
H28 H 0.1326 1.3399 0.3724 0.055 Uiso 1 2 i calc R . .
C29 C -0.0147(10) 1.2420(7) 0.3855(7) 0.052(2) Uani 1 2 i d . . .
H29 H -0.0482 1.2879 0.4243 0.062 Uiso 1 2 i calc R . .
C30 C -0.0728(9) 1.1429(7) 0.3611(7) 0.046(2) Uani 1 2 i d . . .
H30 H -0.1449 1.1225 0.3843 0.055 Uiso 1 2 i calc R . .
C31 C -0.0267(7) 1.0733(6) 0.3033(5) 0.0313(16) Uani 1 2 i d . . .
C32 C 0.2251(7) 1.0070(5) -0.1006(5) 0.0280(15) Uani 1 2 i d . . .
C33 C 0.1846(7) 1.0721(5) -0.1884(6) 0.0310(16) Uani 1 2 i d . . .
C34 C 0.2415(8) 1.1735(6) -0.1760(7) 0.0382(18) Uani 1 2 i d . . .
H34 H 0.3010 1.1987 -0.1132 0.046 Uiso 1 2 i calc R . .
C35 C 0.2118(9) 1.2372(7) -0.2542(7) 0.045(2) Uani 1 2 i d . . .
H35 H 0.2501 1.3047 -0.2445 0.054 Uiso 1 2 i calc R . .
C36 C 0.1239(9) 1.1986(7) -0.3474(7) 0.049(2) Uani 1 2 i d . . .
H36 H 0.1049 1.2397 -0.4020 0.059 Uiso 1 2 i calc R . .
C37 C 0.0645(9) 1.1001(7) -0.3601(7) 0.045(2) Uani 1 2 i d . . .
H37 H 0.0043 1.0761 -0.4229 0.054 Uiso 1 2 i calc R . .
C38 C 0.0917(7) 1.0345(6) -0.2812(6) 0.0328(16) Uani 1 2 i d . . .
H8B H 0.398(9) 0.479(7) 0.439(7) 0.039 Uiso 1 2 i d . . .
H8A H 0.485(9) 0.437(7) 0.391(7) 0.039 Uiso 1 2 i d . . .
H7A H 0.486(12) 0.382(9) 0.950(9) 0.039 Uiso 1 2 i d . . .
H7B H 0.507(10) 0.385(8) 1.032(8) 0.039 Uiso 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 O4 2.498(5) . ?
La1 O6 2.540(5) . ?
La1 O1 2.549(5) . ?
La1 O2 2.611(5) . ?
La1 O5 2.637(5) . ?
La1 O3 2.678(5) . ?
La1 N2 2.718(6) . ?
La1 N1 2.744(6) . ?
La1 N4 2.759(6) . ?
La1 N3 2.822(6) . ?
O1 C25 1.259(9) . ?
O2 C25 1.264(9) . ?
O3 C32 1.269(9) . ?
O4 C32 1.252(9) . ?
O5 H5B 0.8200 . ?
O5 H5A 0.8202 . ?
O6 H6A 0.8200 . ?
O6 H6B 0.8200 . ?
O7 H7A 0.61(10) . ?
O7 H7B 0.72(9) . ?
O8 H8B 0.95(9) . ?
O8 H8A 0.99(9) . ?
N1 C1 1.334(11) . ?
N1 C12 1.349(10) . ?
N2 C10 1.315(11) . ?
N2 C11 1.352(11) . ?
N3 C22 1.298(11) . ?
N3 C23 1.359(10) . ?
N4 C13 1.332(11) . ?
N4 C24 1.360(10) . ?
C1 C2 1.398(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(16) . ?
C3 H3 0.9300 . ?
C4 C12 1.419(12) . ?
C4 C5 1.436(15) . ?
C5 C6 1.334(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(16) . ?
C7 C11 1.415(11) . ?
C8 C9 1.348(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.437(13) . ?
C13 C14 1.414(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(14) . ?
C15 H15 0.9300 . ?
C16 C24 1.411(11) . ?
C16 C17 1.426(14) . ?
C17 C18 1.339(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.427(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(15) . ?
C19 C23 1.418(11) . ?
C20 C21 1.317(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.425(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.433(12) . ?
C25 C26 1.503(10) . ?
C26 C27 1.390(11) . ?
C26 C31 1.397(11) . ?
C27 C28 1.374(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(11) . ?
C30 H30 0.9300 . ?
C31 C38 1.496(11) 2_575 ?
C32 C33 1.500(10) . ?
C33 C34 1.396(11) . ?
C33 C38 1.399(11) . ?
C34 C35 1.379(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(11) . ?
C37 H37 0.9300 . ?
C38 C31 1.496(11) 2_575 ?
