#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207099.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_7207099
loop_
_publ_author_name
'Cîrcu, Monica'
'Paşcanu, Vlad'
'Soran, Albert'
'Braun, Beatrice'
'Terec, Anamaria'
'Socaci, Crina'
'Grosu, Ion'
_publ_section_title
;
 Solid state supramolecular assemblies of triol podands through H-bonds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              632
_journal_paper_doi               10.1039/c1ce05971h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C13.5 H21 O3'
_chemical_formula_weight         231.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.8078(4)
_cell_length_b                   15.8078(4)
_cell_length_c                   9.2047(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1991.97(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0084
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1017
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.6736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                556
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05971h.txt
_cod_data_source_block           r41_r3m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R3m
_cod_original_formula_sum        'C13.50 H21 O3'
_cod_database_code               7207099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
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_calc_flag
_atom_site_refinement_flags
O1 O 0.25551(8) 0.20230(8) 0.48164(11) 0.0177(4) Uani 1 1 d .
C1 C 0.05088(8) -0.05088(8) 0.5290(3) 0.0185(5) Uani 1 2 d S
H1 H 0.0848 -0.0848 0.5301 0.022 Uiso 1 2 calc SR
C2 C 0.10229(16) 0.05114(8) 0.5283(2) 0.0172(5) Uani 1 2 d S
C3 C 0.21378(16) 0.10689(8) 0.5422(2) 0.0164(5) Uani 1 2 d S
C4 C 0.25174(13) 0.20290(11) 0.32524(17) 0.0189(4) Uani 1 1 d .
H4A H 0.2830 0.2698 0.2907 0.023 Uiso 1 1 calc R
H4B H 0.1842 0.1700 0.2936 0.023 Uiso 1 1 calc R
C6 C 0.24388(19) 0.12194(9) 0.7012(2) 0.0234(5) Uani 1 2 d S
H6A H 0.2179 0.0596 0.7482 0.035 Uiso 0.50 1 calc PR
H6B H 0.2189 0.1593 0.7478 0.035 Uiso 0.50 1 calc PR
H6C H 0.3139 0.1564 0.7080 0.035 Uiso 1 2 calc SR
C5 C 0.30324(16) 0.15162(8) 0.2602(3) 0.0202(5) Uani 1 2 d S
C7 C 0.41129(18) 0.20565(9) 0.3017(3) 0.0243(5) Uani 1 2 d S
H7A H 0.4174 0.2088 0.4056 0.036 Uiso 1 2 calc SR
H7B H 0.4422 0.2707 0.2627 0.036 Uiso 0.50 1 calc PR
H7C H 0.4422 0.1715 0.2628 0.036 Uiso 0.50 1 calc PR
C8 C 0.2909(2) 0.14544(12) 0.0957(3) 0.0299(6) Uani 1 2 d S
H8A H 0.2226 0.1115 0.0721 0.045 Uiso 1 2 calc SR
H8B H 0.3209 0.1108 0.0557 0.045 Uiso 0.50 1 calc PR
H8C H 0.3214 0.2102 0.0557 0.045 Uiso 0.50 1 calc PR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0172(6) 0.0142(6) 0.0206(6) -0.0009(4) 0.0005(4) 0.0070(4)
C1 0.0171(8) 0.0171(8) 0.0219(10) 0.0002(4) -0.0002(4) 0.0089(9)
C2 0.0152(10) 0.0174(8) 0.0181(10) -0.0005(4) -0.0009(8) 0.0076(5)
C3 0.0158(11) 0.0145(7) 0.0194(11) 0.0005(4) 0.0011(8) 0.0079(5)
C4 0.0216(8) 0.0185(8) 0.0191(8) 0.0024(6) 0.0002(6) 0.0119(6)
C6 0.0231(12) 0.0245(9) 0.0222(12) -0.0003(4) -0.0005(9) 0.0115(6)
C5 0.0218(11) 0.0189(8) 0.0208(11) 0.0009(4) 0.0018(9) 0.0109(6)
C7 0.0208(12) 0.0232(9) 0.0279(13) 0.0024(5) 0.0048(9) 0.0104(6)
C8 0.0382(15) 0.0337(10) 0.0193(13) -0.0003(5) -0.0006(10) 0.0191(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 O1 C4 113.56(12) . .
C2 C1 C2 120.5(2) 3 .
C2 C1 H1 119.7 3 .
C2 C1 H1 119.7 . .
C1 C2 C1 119.5(2) 2 .
C1 C2 C3 120.11(11) 2 .
C1 C2 C3 120.11(11) . .
O1 C3 O1 111.76(16) . 5
O1 C3 C6 105.57(12) . .
O1 C3 C6 105.57(12) 5 .
O1 C3 C2 111.53(11) . .
O1 C3 C2 111.53(11) 5 .
C6 C3 C2 110.54(18) . .
O1 C4 C5 110.66(14) . .
O1 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
O1 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C5 C7 110.84(19) . .
C8 C5 C4 109.74(14) . 5
C7 C5 C4 110.41(13) . 5
C8 C5 C4 109.74(14) . .
C7 C5 C4 110.41(13) . .
C4 C5 C4 105.57(17) 5 .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.4234(15) .
O1 C4 1.4410(18) .
C1 C2 1.3967(15) 3
C1 C2 1.3967(15) .
C1 H1 0.9300 .
C2 C1 1.3967(15) 2
C2 C3 1.532(3) .
C3 O1 1.4234(15) 5
C3 C6 1.520(3) .
C4 C5 1.529(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C5 C8 1.524(3) .
C5 C7 1.528(3) .
C5 C4 1.529(2) 5
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C1 1.0(4) 3 2
C2 C1 C2 C3 174.77(15) 3 .
C4 O1 C3 O1 53.8(2) . 5
C4 O1 C3 C6 168.08(14) . .
C4 O1 C3 C2 -71.82(17) . .
C1 C2 C3 O1 -30.3(3) 2 .
C1 C2 C3 O1 156.00(17) . .
C1 C2 C3 O1 -156.00(17) 2 5
C1 C2 C3 O1 30.3(3) . 5
C1 C2 C3 C6 86.87(18) 2 .
C1 C2 C3 C6 -86.87(18) . .
C3 O1 C4 C5 -57.42(16) . .
O1 C4 C5 C8 175.20(16) . .
O1 C4 C5 C7 -62.34(17) . .
O1 C4 C5 C4 57.0(2) . 5
