#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100806.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_4100806
loop_
_publ_author_name
'A. Tessa ten Cate'
'Huub Kooijman'
'Anthony L. Spek'
'Rint P. Sijbesma'
'E.W. Meijer'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Conformational control in cyclization of hydrogen-bonded
supramolecular polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3801
_journal_page_last               3808
_journal_paper_doi               10.1021/ja039408x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C13 H24 O4'
_chemical_formula_sum            'C13 H24 O4'
_chemical_formula_weight         244.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.319(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.488(2)
_cell_length_b                   11.018(2)
_cell_length_c                   11.207(2)
_cell_measurement_temperature    150
_cell_volume                     1426.5(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.138
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100806
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 0.85707(7) 0.57192(7) 0.71115(9) 1.000 0.0368(3) . .
O2 O Uani 0.78825(7) 0.46526(7) 0.83470(8) 1.000 0.0361(3) . .
O3 O Uani 0.32651(8) 0.33423(7) 0.15458(8) 1.000 0.0380(3) . .
O4 O Uani 0.26783(7) 0.23492(7) 0.29161(8) 1.000 0.0331(3) . .
C1 C Uani 0.85297(8) 0.47723(9) 0.76740(10) 1.000 0.0255(3) . .
C2 C Uani 0.92372(9) 0.36565(9) 0.76424(10) 1.000 0.0274(3) . .
C3 C Uani 0.84022(9) 0.25744(9) 0.71107(10) 1.000 0.0263(3) . .
C4 C Uani 0.74862(9) 0.27739(10) 0.57627(10) 1.000 0.0263(3) . .
C5 C Uani 0.66255(9) 0.17312(9) 0.52733(10) 1.000 0.0241(3) . .
C6 C Uani 0.57239(9) 0.19922(9) 0.39293(10) 1.000 0.0244(3) . .
C7 C Uani 0.48065(8) 0.10025(9) 0.34305(10) 1.000 0.0230(3) . .
C8 C Uani 0.38676(8) 0.12513(9) 0.20760(9) 1.000 0.0229(3) . .
C9 C Uani 0.32428(8) 0.24145(9) 0.21481(9) 1.000 0.0223(3) . .
C10 C Uani 1.00605(11) 0.33724(13) 0.90368(13) 1.000 0.0418(4) . .
C11 C Uani 0.99359(10) 0.39114(11) 0.68079(14) 1.000 0.0358(4) . .
C12 C Uani 0.43942(11) 0.13560(12) 0.10536(11) 1.000 0.0331(4) . .
C13 C Uani 0.29809(10) 0.02104(10) 0.17214(12) 1.000 0.0304(3) . .
H2 H Uiso 0.7484(14) 0.5386(15) 0.8347(15) 1.000 0.0540 . .
H3A H Uiso 0.8891(11) 0.1854(11) 0.7118(12) 1.000 0.0320 . .
H3B H Uiso 0.8016(11) 0.2384(11) 0.7716(12) 1.000 0.0320 . .
H4 H Uiso 0.2289(13) 0.3044(15) 0.2910(14) 1.000 0.0500 . .
H4A H Uiso 0.7873(11) 0.2934(11) 0.5150(12) 1.000 0.0310 . .
H4B H Uiso 0.7048(11) 0.3548(12) 0.5756(12) 1.000 0.0310 . .
H5A H Uiso 0.6233(11) 0.1570(11) 0.5889(12) 1.000 0.0290 . .
H5B H Uiso 0.7053(11) 0.0965(11) 0.5254(11) 1.000 0.0290 . .
H6A H Uiso 0.5340(11) 0.2786(11) 0.3960(12) 1.000 0.0290 . .
H6B H Uiso 0.6125(11) 0.2085(11) 0.3330(12) 1.000 0.0290 . .
H7A H Uiso 0.4423(10) 0.0877(11) 0.4051(12) 1.000 0.0280 . .
H7B H Uiso 0.5179(10) 0.0232(11) 0.3368(11) 1.000 0.0280 . .
H10A H Uiso 1.0607(15) 0.4043(16) 0.9390(16) 1.000 0.0630 . .
H10B H Uiso 1.0503(15) 0.2637(16) 0.9051(16) 1.000 0.0630 . .
H10C H Uiso 0.9628(15) 0.3242(15) 0.9613(16) 1.000 0.0630 . .
H11A H Uiso 0.9428(14) 0.4169(14) 0.5900(16) 1.000 0.0540 . .
H11B H Uiso 1.0368(14) 0.3174(15) 0.6767(14) 1.000 0.0540 . .
H11C H Uiso 1.0514(13) 0.4547(14) 0.7204(14) 1.000 0.0540 . .
H12A H Uiso 0.3790(13) 0.1433(14) 0.0199(15) 1.000 0.0500 . .
H12B H Uiso 0.4843(13) 0.0595(14) 0.1069(14) 1.000 0.0500 . .
H12C H Uiso 0.4908(13) 0.2047(14) 0.1204(14) 1.000 0.0500 . .
H13A H Uiso 0.2622(12) 0.0113(13) 0.2381(14) 1.000 0.0460 . .
H13B H Uiso 0.3383(12) -0.0572(13) 0.1678(13) 1.000 0.0460 . .
H13C H Uiso 0.2362(13) 0.0354(13) 0.0884(14) 1.000 0.0460 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2300(13) . . yes
O2 C1 1.3048(14) . . yes
O3 C9 1.2311(13) . . yes
O4 C9 1.3053(14) . . yes
O2 H2 0.949(17) . . no
O4 H4 0.906(17) . . no
C1 C2 1.5222(15) . . no
C2 C3 1.5466(15) . . no
C2 C10 1.5417(17) . . no
C2 C11 1.5280(18) . . no
C3 C4 1.5253(15) . . no
C4 C5 1.5258(16) . . no
C5 C6 1.5268(15) . . no
C6 C7 1.5257(15) . . no
C7 C8 1.5500(14) . . no
C8 C13 1.5379(16) . . no
C8 C9 1.5185(15) . . no
C8 C12 1.5267(17) . . no
C3 H3A 0.999(13) . . no
C3 H3B 0.993(14) . . no
C4 H4A 0.994(14) . . no
C4 H4B 1.012(14) . . no
C5 H5A 1.002(14) . . no
C5 H5B 1.004(13) . . no
C6 H6A 1.004(13) . . no
C6 H6B 0.984(14) . . no
C7 H7A 0.993(13) . . no
C7 H7B 0.983(12) . . no
C10 H10A 0.981(18) . . no
C10 H10B 0.978(18) . . no
C10 H10C 0.997(19) . . no
C11 H11A 1.014(17) . . no
C11 H11B 0.986(17) . . no
C11 H11C 0.983(16) . . no
C12 H12A 0.972(16) . . no
C12 H12B 1.005(16) . . no
C12 H12C 0.968(16) . . no
C13 H13A 1.005(15) . . no
C13 H13B 1.008(15) . . no
C13 H13C 0.976(15) . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 179908
