#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100199.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_8100199
loop_
_publ_author_name
'Rodrigues, V. H.'
'Costa, M. M. R.'
'Paixão, J. A.'
'Santos, M. L.'
'Agostinho Moreira, J.'
'Chaves, M. R.'
'Almeida, A.'
'Klöpperpieper, A.'
_publ_section_title
;
Crystal structure of catena-aqua-trisbetaine-perchlorato-sesquicalcium 
diperchlorate, [Ca~1.5~(H₂O)(C₅H₁₁NO₂)₃(ClO₄)](ClO₄)
₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              448
_journal_page_last               450
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         Ca~1.5~(H~2~O)(C~5~H~11~O~2~N)~3~(ClO~4~)~2~
_chemical_formula_sum            'C15 H35 Ca1.5 Cl3 N3 O19'
_chemical_formula_weight         727.93
_chemical_name_common            'Betaine Calcium Perchlorate'
_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                107.058(10)
_cell_angle_beta                 107.345(11)
_cell_angle_gamma                103.352(11)
_cell_formula_units_Z            2
_cell_length_a                   10.3012(15)
_cell_length_b                   13.0789(15)
_cell_length_c                   13.1742(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1517.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.593
_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               8100199
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
Ca1 Ca 1.0000 0.5000 0.0000 0.0237(3) Uani 1 1 c d S . .
Ca2 Ca 0.67785(9) 0.62039(7) 0.03183(8) 0.0283(2) Uani 1 2 i d . . .
Cl40 Cl 0.73597(14) 0.81867(12) -0.10050(11) 0.0470(3) Uani 1 2 i d . . .
O7 O 0.6429(6) 0.6993(6) 0.2019(4) 0.106(2) Uani 1 2 i d . . .
H7A H 0.6624 0.6416 0.1998 0.159 Uiso 1 2 i d R . .
H7B H 0.6781 0.7453 0.2689 0.159 Uiso 1 2 i d R . .
O11 O 0.9118(4) 0.7402(3) 0.1434(3) 0.0492(9) Uani 1 2 i d . . .
O12 O 1.0894(5) 0.6970(3) 0.0984(4) 0.0605(11) Uani 1 2 i d . . .
O21 O 0.8068(3) 0.4685(3) 0.0632(3) 0.0365(7) Uani 1 2 i d . . .
O22 O 0.5796(3) 0.4334(3) 0.0408(3) 0.0444(9) Uani 1 2 i d . . .
O31 O 0.6455(5) 0.5225(4) -0.1540(3) 0.0613(11) Uani 1 2 i d . . .
O32 O 0.8463(4) 0.5011(4) -0.1676(3) 0.0585(11) Uani 1 2 i d . . .
O43 O 0.6720(4) 0.7778(3) -0.0288(3) 0.0531(10) Uani 1 2 i d . . .
O44 O 0.6446(8) 0.7562(7) -0.2159(5) 0.131(3) Uani 1 2 i d . . .
O45 O 0.8701(7) 0.8029(7) -0.0805(7) 0.116(2) Uani 1 2 i d . . .
O46 O 0.7604(8) 0.9337(5) -0.0682(6) 0.110(2) Uani 1 2 i d . . .
N10 N 1.1084(4) 0.9688(3) 0.2940(3) 0.0364(9) Uani 1 2 i d . . .
N20 N 0.7449(5) 0.2586(4) 0.1322(4) 0.0450(10) Uani 1 2 i d . . .
N30 N 0.6592(4) 0.3652(4) -0.4141(3) 0.0359(9) Uani 1 2 i d . . .
C11 C 1.0382(5) 0.7635(4) 0.1470(4) 0.0375(10) Uani 1 2 i d . . .
C12 C 1.1475(5) 0.8834(4) 0.2171(5) 0.0446(12) Uani 1 2 i d . . .
H12A H 1.2354 0.8775 0.2648 0.054 Uiso 1 2 i calc R . .
H12B H 1.1712 0.9140 0.1636 0.054 Uiso 1 2 i calc R . .
C13 C 1.2427(6) 1.0740(5) 0.3597(5) 0.0576(15) Uani 1 2 i d . . .
H13A H 1.2728 1.0995 0.3063 0.086 Uiso 1 2 i calc R . .
H13B H 1.3189 1.0565 0.4062 0.086 Uiso 1 2 i calc R . .
H13C H 1.2222 1.1331 0.4086 0.086 Uiso 1 2 i calc R . .
C14 C 0.9910(7) 0.9982(6) 0.2241(7) 0.0697(19) Uani 1 2 i d . . .
H14A H 1.0226 1.0280 0.1737 0.105 Uiso 1 2 i calc R . .
H14B H 0.9687 1.0547 0.2747 0.105 Uiso 1 2 i calc R . .
H14C H 0.9059 0.9310 0.1790 0.105 Uiso 1 2 i calc R . .
C15 C 1.0647(10) 0.9283(7) 0.3767(6) 0.085(3) Uani 1 2 i d . . .
H15A H 1.0625 0.9910 0.4357 0.128 Uiso 1 2 i calc R . .
H15B H 1.1332 0.8972 0.4115 0.128 Uiso 1 2 i calc R . .
H15C H 0.9700 0.8703 0.3367 0.128 Uiso 1 2 i calc R . .
C21 C 0.6880(5) 0.4038(4) 0.0477(4) 0.0349(10) Uani 1 2 i d . . .
C22 C 0.6655(6) 0.2772(5) 0.0269(5) 0.0487(13) Uani 1 2 i d . . .
H22A H 0.5626 0.2356 -0.0004 0.058 Uiso 1 2 i calc R . .
H22B H 0.6976 0.2457 -0.0335 0.058 Uiso 1 2 i calc R . .
C23 C 0.9033(8) 0.2934(10) 0.1598(9) 0.103(3) Uani 1 2 i d . . .
H23A H 0.9490 0.2699 0.2194 0.154 Uiso 1 2 i calc R . .
H23B H 0.9439 0.3749 0.1859 0.154 Uiso 1 2 i calc R . .
H23C H 0.9192 0.2579 0.0919 0.154 Uiso 1 2 i calc R . .
C24 C 0.6854(13) 0.1349(7) 0.1084(11) 0.120(4) Uani 1 2 i d . . .
H24A H 0.7092 0.0916 0.0484 0.181 Uiso 1 2 i calc R . .
H24B H 0.5819 0.1110 0.0842 0.181 Uiso 1 2 i calc R . .
H24C H 0.7269 0.1223 0.1773 0.181 Uiso 1 2 i calc R . .
C25 C 0.7143(11) 0.3204(9) 0.2309(7) 0.098(3) Uani 1 2 i d . . .
H25A H 0.7503 0.2975 0.2935 0.147 Uiso 1 2 i calc R . .
H25B H 0.6115 0.3028 0.2077 0.147 Uiso 1 2 i calc R . .
H25C H 0.7612 0.4011 0.2556 0.147 Uiso 1 2 i calc R . .
C31 C 0.7224(6) 0.5010(4) -0.2077(4) 0.0386(11) Uani 1 2 i d . . .
C32 C 0.6541(5) 0.4734(4) -0.3368(4) 0.0369(10) Uani 1 2 i d . . .
H32A H 0.5535 0.4681 -0.3572 0.044 Uiso 1 2 i calc R . .
H32B H 0.7032 0.5365 -0.3519 0.044 Uiso 1 2 i calc R . .
C33 C 0.5990(7) 0.2686(5) -0.3835(5) 0.0543(14) Uani 1 2 i d . . .
H33A H 0.6549 0.2850 -0.3042 0.081 Uiso 1 2 i calc R . .
H33B H 0.6037 0.1998 -0.4321 0.081 Uiso 1 2 i calc R . .
H33C H 0.4999 0.2588 -0.3944 0.081 Uiso 1 2 i calc R . .
C34 C 0.8094(6) 0.3760(6) -0.4094(5) 0.0583(16) Uani 1 2 i d . . .
H34A H 0.8703 0.3836 -0.3345 0.087 Uiso 1 2 i calc R . .
H34B H 0.8485 0.4421 -0.4234 0.087 Uiso 1 2 i calc R . .
H34C H 0.8055 0.3091 -0.4673 0.087 Uiso 1 2 i calc R . .
C35 C 0.5644(6) 0.3403(6) -0.5361(4) 0.0549(14) Uani 1 2 i d . . .
H35A H 0.5618 0.2693 -0.5866 0.082 Uiso 1 2 i calc R . .
H35B H 0.6028 0.4005 -0.5581 0.082 Uiso 1 2 i calc R . .
H35C H 0.4679 0.3350 -0.5414 0.082 Uiso 1 2 i calc R . .
Cl50 Cl 0.39474(17) 0.00860(13) 0.68178(14) 0.0591(4) Uani 1 2 i d . . .
O53 O 0.3156(14) -0.1026(7) 0.6368(9) 0.211(5) Uani 1 2 i d . . .
O54 O 0.2954(11) 0.0598(12) 0.6666(12) 0.279(9) Uani 1 2 i d . . .
O55 O 0.4527(14) 0.0142(13) 0.5998(12) 0.221(6) Uani 1 2 i d . . .
O56 O 0.4962(13) 0.0535(14) 0.7828(9) 0.274(8) Uani 1 2 i d . . .
Cl60 Cl 0.15293(17) 0.34391(13) 0.52862(15) 0.0610(4) Uani 1 2 i d . . .
O63 O 0.1089(14) 0.4133(13) 0.580(2) 0.404(16) Uani 1 2 i d . . .
O64 O 0.084(2) 0.2460(8) 0.5143(17) 0.313(11) Uani 1 2 i d . . .
O65 O 0.158(4) 0.328(2) 0.4246(17) 0.44(2) Uani 1 2 i d . . .
O66 O 0.2864(11) 0.365(2) 0.5637(17) 0.369(13) 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
Ca1 O32 2.308(4) 2_765 ?
Ca1 O32 2.308(4) . ?
Ca1 O12 2.323(4) . ?
Ca1 O12 2.323(4) 2_765 ?
Ca1 O21 2.373(3) 2_765 ?
Ca1 O21 2.373(3) . ?
Ca1 Ca2 4.0649(10) 2_765 ?
Ca1 Ca2 4.0649(10) . ?
Ca2 O11 2.284(3) . ?
Ca2 O31 2.286(4) . ?
Ca2 O7 2.348(5) . ?
Ca2 O22 2.382(3) 2_665 ?
Ca2 O43 2.424(4) . ?
Ca2 O22 2.473(4) . ?
Ca2 O21 2.693(3) . ?
Ca2 C21 2.924(5) . ?
Ca2 Ca2 3.9160(18) 2_665 ?
Ca2 H7A 2.2068 . ?
Cl40 O46 1.376(5) . ?
Cl40 O44 1.389(6) . ?
Cl40 O45 1.403(6) . ?
Cl40 O43 1.455(4) . ?
O7 H7A 0.8193 . ?
O7 H7B 0.8182 . ?
O11 C11 1.249(6) . ?
O12 C11 1.238(6) . ?
O21 C21 1.236(5) . ?
O22 C21 1.251(5) . ?
O22 Ca2 2.382(3) 2_665 ?
O31 C31 1.236(6) . ?
O32 C31 1.227(6) . ?
N10 C15 1.482(7) . ?
N10 C14 1.489(7) . ?
N10 C12 1.491(6) . ?
N10 C13 1.504(6) . ?
N20 C25 1.479(8) . ?
N20 C23 1.486(8) . ?
N20 C24 1.491(9) . ?
N20 C22 1.505(7) . ?
N30 C33 1.494(7) . ?
N30 C35 1.500(6) . ?
N30 C34 1.502(6) . ?
N30 C32 1.505(6) . ?
C11 C12 1.514(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.546(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 C32 1.525(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Cl50 O56 1.280(9) . ?
Cl50 O53 1.338(8) . ?
Cl50 O54 1.345(10) . ?
Cl50 O55 1.392(10) . ?
Cl60 O63 1.222(9) . ?
Cl60 O64 1.240(9) . ?
Cl60 O66 1.245(11) . ?
Cl60 O65 1.343(15) . ?
O65 O66 1.75(3) . ?
