#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051484.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_7051484
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1097
_journal_page_last               1103
_journal_paper_doi               10.1039/a905284d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C10 H36 Cl2 Nd2 O20'
_chemical_formula_weight         835.77
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.69(2)
_cell_angle_beta                 95.240(10)
_cell_angle_gamma                103.48(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8770(10)
_cell_length_b                   8.781(2)
_cell_length_c                   10.444(2)
_cell_measurement_temperature    293(2)
_cell_volume                     645.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.151
_refine_ls_R_factor_obs          0.0347
_refine_ls_wR_factor_obs         0.0978
_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               7051484
loop_
_symmetry_equiv_pos_as_xyz
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd -0.00185(6) -0.00947(6) 0.00059(4) 0.0121(2) Uani 1 d . .
Nd2 Nd -0.05447(6) -0.15180(6) -0.41545(4) 0.0123(2) Uani 1 d . .
OW1 O -0.2918(11) 0.0139(10) 0.0753(8) 0.025(2) Uani 1 d . .
OW2 O 0.2240(13) -0.0425(11) 0.1617(7) 0.030(2) Uani 1 d U .
OW3 O -0.1401(13) -0.2358(12) 0.0804(9) 0.032(2) Uani 1 d U .
OW4 O 0.0784(17) 0.2403(13) 0.2321(9) 0.052(3) Uani 1 d . .
OW5 O -0.1296(9) -0.3900(9) -0.6460(6) 0.0145(13) Uani 1 d U .
OW6 O 0.2220(12) -0.1914(10) -0.5173(8) 0.027(2) Uani 1 d . .
OW7 O 0.0883(12) 0.0861(11) -0.4867(9) 0.030(2) Uani 1 d U .
OW8 O -0.2960(12) -0.1053(11) -0.5590(7) 0.031(2) Uani 1 d U .
O1 O -0.2124(10) -0.1711(9) -0.2202(6) 0.018(2) Uani 1 d U .
O2 O -0.3531(9) -0.3617(10) -0.4174(6) 0.017(2) Uani 1 d U .
O3 O 0.0945(10) -0.2661(9) -0.1108(6) 0.018(2) Uani 1 d . .
O4 O 0.0380(12) -0.3580(10) -0.3429(7) 0.028(2) Uani 1 d . .
O5 O 0.1506(12) 0.0169(9) -0.2049(7) 0.023(2) Uani 1 d U .
O6 O 0.2975(10) 0.1799(10) 0.0137(6) 0.020(2) Uani 1 d . .
O7 O -0.0881(9) 0.2097(9) -0.0669(6) 0.0122(13) Uani 1 d U .
O8 O -0.1594(11) 0.0906(9) -0.2996(6) 0.018(2) Uani 1 d U .
C1 C -0.3482(14) -0.2792(13) -0.2975(9) 0.0149(15) Uani 1 d U .
C2 C -0.5101(16) -0.3274(14) -0.2290(10) 0.018(2) Uani 1 d U .
H2A H -0.4650(16) -0.3406(14) -0.1452(10) 0.021 Uiso 1 calc R .
H2B H -0.5595(16) -0.2319(14) -0.2001(10) 0.021 Uiso 1 calc R .
C3 C -0.6560(13) -0.4799(12) -0.3119(9) 0.0113(15) Uani 1 d U .
H3A H -0.6135(13) -0.5793(12) -0.3307(9) 0.014 Uiso 1 calc R .
H3B H -0.6960(13) -0.4747(12) -0.4005(9) 0.014 Uiso 1 calc R .
C4 C -0.8105(13) -0.4962(12) -0.2368(8) 0.013(2) Uani 1 d U .
H4A H -0.8951(13) -0.6075(12) -0.2858(8) 0.016 Uiso 1 calc R .
H4B H -0.7674(13) -0.4867(12) -0.1434(8) 0.016 Uiso 1 calc R .
C5 C -0.9029(13) -0.3615(12) -0.2277(8) 0.012(2) Uani 1 d U .
C6 C 0.2968(14) 0.1269(13) -0.1217(9) 0.013(2) Uani 1 d U .
C7 C 0.4565(16) 0.1517(14) -0.1787(10) 0.019(2) Uani 1 d U .
H7A H 0.4230(16) 0.1305(14) -0.2765(10) 0.022 Uiso 1 calc R .
H7B H 0.5156(16) 0.0681(14) -0.1734(10) 0.022 Uiso 1 calc R .
C8 C 0.5906(16) 0.3304(14) -0.1053(11) 0.021(2) Uani 1 d . .
H8A H 0.6309(16) 0.3516(14) -0.0084(11) 0.025 Uiso 1 calc R .
H8B H 0.5336(16) 0.4161(14) -0.1083(11) 0.025 Uiso 1 calc R .
C9 C 0.7521(14) 0.3404(13) -0.1808(9) 0.015(2) Uani 1 d U .
H9A H 0.7119(14) 0.3264(13) -0.2759(9) 0.018 Uiso 1 calc R .
H9B H 0.8378(14) 0.4514(13) -0.1338(9) 0.018 Uiso 1 calc R .
C10 C 0.8396(14) 0.2068(13) -0.1818(9) 0.016(2) Uani 1 d U .
Cl1 Cl 0.4745(4) 0.1467(4) 0.4471(2) 0.0273(6) Uani 1 d . .
Cl2 Cl 0.4674(4) 0.6975(4) 0.1394(3) 0.0257(6) Uani 1 d . .
OW9 O 0.3543(12) 0.5389(11) 0.3619(8) 0.030(2) Uani 1 d U .
OW10 O 0.9074(13) 0.3004(11) 0.4596(8) 0.031(2) Uani 1 d . .
OW11 O 0.5990(12) 0.3089(11) 0.2245(6) 0.025(2) Uani 1 d . .
OW12 O 0.0486(11) 0.5445(10) 0.1288(7) 0.022(2) Uani 1 d U .
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
Nd1 O1 2.444(7) . ?
Nd1 O3 2.472(7) . ?
Nd1 OW2 2.474(8) . ?
Nd1 OW3 2.482(9) . ?
Nd1 O7 2.478(7) . ?
Nd1 OW1 2.510(7) . ?
Nd1 O6 2.509(8) . ?
Nd1 OW4 2.527(8) . ?
Nd1 O5 2.607(7) . ?
Nd1 C6 2.986(10) . ?
Nd1 Nd2 4.0257(10) . ?
Nd2 O5 2.361(8) . ?
Nd2 O4 2.421(8) . ?
Nd2 O8 2.421(6) . ?
Nd2 OW5 2.475(6) . ?
Nd2 OW8 2.511(8) . ?
Nd2 O1 2.519(6) . ?
Nd2 OW7 2.518(9) . ?
Nd2 OW6 2.551(8) . ?
Nd2 O2 2.622(7) . ?
Nd2 C1 2.900(10) . ?
O1 C1 1.235(13) . ?
O2 C1 1.196(11) . ?
O3 C5 1.218(10) 1_655 ?
O4 C5 1.264(11) 1_655 ?
O5 C6 1.312(13) . ?
O6 C6 1.322(10) . ?
O7 C10 1.271(11) 1_455 ?
O8 C10 1.293(10) 1_455 ?
C1 C2 1.564(14) . ?
C1 C5 4.430(14) . ?
C1 C6 5.208(11) . ?
C1 C10 9.104(11) . ?
C2 C3 1.46(2) . ?
C3 C4 1.514(12) . ?
C4 C5 1.507(13) . ?
C5 O3 1.218(10) 1_455 ?
C5 O4 1.264(11) 1_455 ?
C6 C7 1.444(14) . ?
C7 C8 1.55(2) . ?
C8 C9 1.558(14) . ?
C9 C10 1.489(14) . ?
C10 O7 1.271(11) 1_655 ?
C10 O8 1.293(10) 1_655 ?
