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#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001665
loop_
_publ_author_name
'Ma, A.-Z.'
'Li, L.-M.'
'Lin, Y.-H.'
'Xi, S.-Q.'
_publ_section_title
;
 Structure of an erbium coordination compound with
 <small>L</small>-proline, {[Er(Pro)₂(H₂O)₅]Cl₃}ₙ
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              865
_journal_page_last               867
_journal_paper_doi               10.1107/S0108270192012113
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H28 Cl3 Er1 N2 O9'
_chemical_formula_sum            'C10 H28 Cl3 Er N2 O9'
_chemical_formula_weight         594.0
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2940(10)
_cell_length_b                   10.981(3)
_cell_length_c                   11.934(3)
_cell_volume                     1039.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.52
_exptl_crystal_density_diffrn    1.90
_exptl_crystal_F_000             586
_cod_data_source_file            mu1025.cif
_cod_data_source_block           mu1025_structure_1_of_1
_cod_original_formula_sum        'C10 H28 Cl3 Er1 N2 O9'
_cod_database_code               2001665
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Er .09890(10) .5000 .58700(10) .0160(10)
Cl(1) .6671(2) .4925(3) .8136(2) .0360(10)
Cl(2) .4612(2) .1911(2) .5099(2) .0310(10)
Cl(3) .5741(3) .3731(2) .2523(2) .0410(10)
O(1) -.1722(7) .5299(5) .4473(5) .039(2)
O(2) .0381(6) .3344(5) .4610(4) .021(2)
O(3) .1476(7) .6552(5) .4637(5) .034(2)
O(4) .1110(9) .2583(8) .8244(7) .060(3)
O(5) .3550(7) .4598(5) .5374(5) .026(2)
O(6) .2434(7) .3488(5) .7096(5) .035(2)
O(7) -.0294(6) .6694(5) .6469(4) .021(2)
O(8) -.0849(8) .4111(6) .6780(6) .041(2)
O(9) .3056(7) .6023(5) .7315(5) .034(2)
N(1) .2123(8) .2663(6) .2234(6) .027(2)
N(2) .5243(9) .2231(7) .7836(6) .031(2)
C(1) .0643(9) .2788(6) .3772(6) .016(2)
C(2) .1378(10) .3511(7) .2933(7) .025(3)
C(3) .1061(12) .2689(13) .1008(8) .053(4)
C(4) .0300(16) .3911(12) .0841(9) .059(4)
C(5) .0007(13) .4202(9) .2013(9) .044(4)
C(6) .2338(10) .2724(7) .7845(7) .027(3)
C(7) .3784(10) .1864(8) .8294(7) .032(3)
C(8) .6765(11) .1600(10) .8577(9) .047(4)
C(9) .6372(14) .1344(17) .9716(10) .080(6)
C(10) .4651(13) .1836(12) .9604(8) .051(4)
H(1a) .2173 .1852 .2543 ?
H(1b) .3239 .2931 .2273 ?
H(2a) .5023 .1999 .7029 ?
H(2b) .5398 .3097 .7907 ?
H(2) .2218 .4042 .3415 ?
H(3a) .1726 .2556 .0482 ?
H(3b) .0202 .2075 .0883 ?
H(4a) .1064 .4490 .0672 ?
H(4b) -.0735 .3906 .0212 ?
H(5a) .0103 .5061 .2164 ?
H(5b) -.1093 .3929 .2014 ?
H(7) .3299 .1090 .8003 ?
H(8a) .6960 .0853 .8219 ?
H(8b) .7742 .2112 .8716 ?
H(9a) .7191 .1718 1.0365 ?
H(9b) .6349 .0482 .9848 ?
H(10a) .4026 .1337 .9990 ?
H(10b) .4740 .2647 .9917 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Er O(2) 71.0(2)
O(2) Er O(3) 101.9(2)
O(2) Er O(5) 74.7(2)
O(1) Er O(6) 138.4(2)
O(3) Er O(6) 139.8(2)
O(1) Er O(7) 71.8(2)
O(3) Er O(7) 78.1(2)
O(6) Er O(7) 125.0(2)
O(2) Er O(8) 85.8(2)
O(5) Er O(8) 141.6(2)
O(7) Er O(8) 76.9(2)
O(2) Er O(9) 146.1(2)
O(5) Er O(9) 76.1(2)
O(7) Er O(9) 72.2(2)
Er O(2) C(1) 148.2(5)
Er O(7) C(1)I 141.6(5)
C(7) N(2) C(8) 106.8(7)
O(2) C(1) O(7)II 125.0(7)
N(1) C(2) C(1) 110.4(6)
C(1) C(2) C(5) 111.7(7)
C(3) C(4) C(5) 104.2(9)
O(4) C(6) O(6) 125.9(8)
O(6) C(6) C(7) 117.9(8)
N(2) C(7) C(10) 100.9(7)
N(2) C(8) C(9) 104.6(9)
C(7) C(10) C(9) 104.5(9)
O(1) Er O(3) 76.4(2)
O(1) Er O(5) 124.7(2)
O(3) Er O(5) 69.8(2)
O(2) Er O(6) 79.7(2)
O(5) Er O(6) 72.0(2)
O(2) Er O(7) 141.6(2)
O(5) Er O(7) 136.8(2)
O(1) Er O(8) 76.9(2)
O(3) Er O(8) 147.9(2)
O(6) Er O(8) 72.0(2)
O(1) Er O(9) 141.7(2)
O(3) Er O(9) 83.7(2)
O(6) Er O(9) 75.2(2)
O(8) Er O(9) 107.3(2)
Er O(6) C(6) 144.1(6)
C(2) N(1) C(3) 108.5(7)
O(2) C(1) C(2) 117.8(6)
C(2) C(1) O(7)II 117.1(7)
N(1) C(2) C(5) 104.5(6)
N(1) C(3) C(4) 105.1(9)
C(2) C(5) C(4) 105.7(9)
O(4) C(6) C(7) 116.2(8)
N(2) C(7) C(6) 110.0(7)
C(6) C(7) C(10) 118.0(8)
C(8) C(9) C(10) 107.7(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Er O(1) 2.398(5)
Er O(3) 2.362(7)
Er O(6) 2.303(6)
Er O(8) 2.330(8)
O(2) C(1) 1.243(9)
O(6) C(6) 1.246(11)
N(1) C(2) 1.499(11)
N(2) C(7) 1.521(12)
C(1) C(2) 1.537(12)
C(2) C(5) 1.530(11)
C(4) C(5) 1.523(17)
C(7) C(10) 1.518(12)
C(9) C(10) 1.495(17)
Er O(2) 2.319(5)
Er O(5) 2.406(6)
Er O(7) 2.356(5)
Er O(9) 2.332(5)
O(4) C(6) 1.254(13)
N(1) C(3) 1.471(10)
N(2) C(8) 1.484(11)
C(1) O(7)II 1.251(8)
C(3) C(4) 1.471(19)
C(6) C(7) 1.497(11)
C(8) C(9) 1.515(18)
