#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003622.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_2003622
loop_
_publ_author_name
'Llamas-Saiz, A. L.'
'Foces-Foces, C.'
'Weber, E.'
'Wimmer, C.'
_publ_section_title
;
 A Crystalline Inclusion Compound and Two Host Structures Containing
 Chiral Molecules Derived from Lactic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1452
_journal_paper_doi               10.1107/S0108270195000801
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H20 O2'
_chemical_formula_sum            'C17 H20 O2'
_chemical_formula_weight         256.34
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.8247(7)
_cell_length_b                   21.8247(7)
_cell_length_c                   11.1964(4)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     4618.5(3)
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6014
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4622
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      empirical
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          4622
_reflns_number_total             6014
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1235.cif
_cod_data_source_block           ab1235b
_cod_original_cell_volume        4618.6(3)
_cod_original_formula_sum        ' C17 H20 O2 '
_cod_database_code               2003622
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1)A 0.3000(2) 0.3303(2) 0.2500 .069(2)
C(2)A 0.3748(2) 0.3627(2) 0.3044(4) .087(2)
C(3)A 0.3775(4) 0.3877(4) 0.4320(6) .124(4)
O(4)A 0.2776(1) 0.3815(1) 0.2589(3) .083(1)
O(5)A 0.4236(2) 0.4232(2) 0.2342(3) .096(1)
C(11)A 0.2977(2) 0.3088(2) 0.1196(4) .072(2)
C(12)A 0.3436(2) 0.2891(2) 0.0722(5) .089(2)
C(13)A 0.3379(3) 0.2675(3) -0.0447(5) .101(3)
C(14)A 0.2872(3) 0.2655(3) -0.1203(5) .102(3)
C(15)A 0.2421(3) 0.2866(3) -0.0720(5) .113(3)
C(16)A 0.2471(3) 0.3074(3) 0.0451(5) .096(3)
C(17)A 0.2807(7) 0.2425(7) -0.2498(8) .155(7)
C(21)A 0.2471(2) 0.2660(2) 0.3207(4) .080(2)
C(22)A 0.2572(3) 0.2093(3) 0.3354(6) .115(3)
C(23)A 0.2096(4) 0.1508(3) 0.4001(7) .142(4)
C(24)A 0.1511(4) 0.1460(3) 0.4488(6) .147(4)
C(25)A 0.1401(4) 0.2018(4) 0.4311(8) .162(4)
C(26)A 0.1880(3) 0.2611(3) 0.3697(6) .119(3)
C(27)A 0.0986(6) 0.0813(4) 0.5200(9) .247(7)
C(1)B 0.3923(2) 0.5704(2) 0.0873(3) .068(2)
C(2)B 0.4276(2) 0.5578(2) -0.0220(4) .076(2)
C(3)B 0.3805(3) 0.4883(3) -0.0854(6) .096(3)
O(4)B 0.3739(2) 0.5146(1) 0.1709(3) .084(1)
O(5)B 0.4904(2) 0.5586(2) 0.0172(3) .091(2)
C(11)B 0.4432(2) 0.6409(2) 0.1466(3) .066(2)
C(12)B 0.4845(2) 0.7027(2) 0.0831(4) .070(2)
C(13)B 0.5315(2) 0.7658(2) 0.1391(4) .074(2)
C(14)B 0.5399(2) 0.7696(2) 0.2615(4) .073(2)
C(15)B 0.4983(2) 0.7090(2) 0.3259(4) .081(2)
C(16)B 0.4505(2) 0.6459(2) 0.2718(4) .078(2)
C(17)B 0.5929(3) 0.8369(3) 0.3215(6) .099(3)
C(21)B 0.3229(2) 0.5669(2) 0.0495(4) .070(2)
C(22)B 0.3228(2) 0.6179(2) -0.0233(5) .084(2)
C(23)B 0.2606(2) 0.6136(2) -0.0614(5) .087(2)
C(24)B 0.1959(2) 0.5589(2) -0.0251(4) .078(2)
C(25)B 0.1958(2) 0.5084(2) 0.0475(4) .086(2)
C(26)B 0.2580(2) 0.5117(2) 0.0848(4) .083(2)
C(27)B 0.1286(3) 0.5552(4) -0.0665(7) .105(3)
H2A 0.386(2) 0.327(2) 0.298(3) .037(9)
H31A 0.348(3) 0.349(3) 0.481(5) .089(20)
H32A 0.432(4) 0.415(4) 0.451(7) .138(24)
H33A 0.361(3) 0.426(3) 0.430(6) .109(-)
H4A 0.306(2) 0.418(3) 0.214(5) .080(16)
H5A 0.438(4) 0.395(4) 0.213(8) .159(33)
H12A 0.381(2) 0.290(2) 0.115(4) .058(11)
H13A 0.369(3) 0.256(2) -0.079(5) .078(15)
H15A 0.200(3) 0.284(3) -0.123(6) .109(19)
H16A 0.212(3) 0.321(3) 0.077(5) .083(15)
H171A 0.255(4) 0.263(4) -0.296(8) .151(32)
H172A 0.321(4) 0.242(4) -0.278(7) .127(32)
H173A 0.252(5) 0.193(5) -0.248(10) .201(47)
H22A 0.297(3) 0.204(3) 0.288(5) .087(16)
H23A 0.216(3) 0.103(3) 0.405(5) .104(18)
H25A 0.098(4) 0.200(4) 0.464(7) .139(25)
H26A 0.181(3) 0.297(3) 0.359(5) .080(16)
H271A 0.086(5) 0.091(5) 0.595(10) .278
H272A 0.064(6) 0.049(8) 0.460(16) .287
H273A 0.116 0.053 0.551 .217
H2B 0.445(2) 0.601(2) -0.075(4) .071(3)
H31B 0.405(2) 0.482(2) -0.156(5) .073(14)
H32B 0.365(3) 0.450(3) -0.033(6) .094(19)
H33B 0.335(3) 0.482(3) -0.114(5) .107(20)
H4B 0.407(2) 0.506(2) 0.184(4) .063(15)
H51B 0.515(5) 0.605(6) 0.039(9) .083(34)
H52B 0.491(4) 0.520(4) 0.005(6) .045(20)
H12B 0.478(2) 0.700(2) -0.003(4) .053(11)
H13B 0.558(2) 0.810(2) 0.085(4) .073(13)
H15B 0.503(2) 0.709(2) 0.404(5) .064(13)
H16B 0.418(2) 0.602(2) 0.313(3) .047(10)
H171B 0.578(3) 0.868(3) 0.330(5) .086(17)
H172B 0.607(3) 0.827(3) 0.416(7) .118(21)
H173B 0.635(3) 0.862(3) 0.280(6) .102(20)
H22B 0.366(3) 0.652(3) -0.056(4) .072(14)
H23B 0.265(2) 0.651(2) -0.115(4) .076(14)
H25B 0.151(3) 0.470(3) 0.074(5) .084(15)
H26B 0.257(2) 0.480(3) 0.134(5) .073(15)
H271B 0.126(3) 0.596(3) -0.044(6) .102(20)
H272B 0.089(3) 0.526(3) -0.029(5) .094(20)
H273B 0.114(4) 0.541(4) -0.150(8) .162(33)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11)A C(1)A C(21)A 108.8(2) yes
O(4)A C(1)A C(21)A 106.7(2) yes
O(4)A C(1)A C(11)A 109.5(2) yes
C(2)A C(1)A C(21)A 111.0(2) yes
C(2)A C(1)A C(11)A 112.6(3) yes
C(2)A C(1)A O(4)A 108.1(2) yes
C(1)A C(2)A O(5)A 109.3(4) yes
C(1)A C(2)A C(3)A 112.2(5) yes
C(3)A C(2)A O(5)A 107.7(5) yes
C(12)A C(11)A C(16)A 117.6(4) yes
C(22)A C(21)A C(26)A 117.3(5) yes
C(1)A C(11)A C(12)A 123.1(4) yes
C(1)A C(21)A C(22)A 120.3(4) yes
C(11)B C(1)B C(21)B 112.0(3) yes
O(4)B C(1)B C(21)B 106.8(3) yes
O(4)B C(1)B C(11)B 109.1(3) yes
C(2)B C(1)B C(21)B 109.9(3) yes
C(2)B C(1)B C(11)B 110.3(3) yes
C(2)B C(1)B O(4)B 108.7(3) yes
C(1)B C(2)B O(5)B 108.4(4) yes
C(1)B C(2)B C(3)B 113.7(4) yes
C(3)B C(2)B O(5)B 108.6(4) yes
C(12)B C(11)B C(16)B 116.2(3) yes
C(22)B C(21)B C(26)B 117.3(4) yes
C(1)B C(11)B C(12)B 123.3(3) yes
C(1)B C(21)B C(22)B 121.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1)A C(2)A 1.543(5) yes
C(1)A O(4)A 1.430(6) yes
C(1)A C(11)A 1.526(4) yes
C(1)A C(21)A 1.521(4) yes
C(2)A C(3)A 1.520(9) yes
C(2)A O(5)A 1.446(5) yes
C(1)B C(2)B 1.542(6) yes
C(1)B O(4)B 1.426(5) yes
C(1)B C(11)B 1.527(4) yes
C(1)B C(21)B 1.537(6) yes
C(2)B C(3)B 1.517(6) yes
C(2)B O(5)B 1.432(6) yes
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_publ_flag
C(2)A C(1)A C(21)A C(22)A -58.1(6) yes
C(2)A C(1)A C(11)A C(12)A 28.3(5) yes
O(4)A C(1)A C(2)A O(5)A -63.8(4) yes
O(4)A C(1)A C(2)A C(3)A 55.6(5) yes
C(11)A C(1)A C(2)A O(5)A 57.4(4) yes
C(11)A C(1)A C(2)A C(3)A 176.8(4) yes
C(21)A C(1)A C(2)A O(5)A 179.5(3) yes
C(21)A C(1)A C(2)A C(3)A -61.1(5) yes
C(2)B C(1)B C(21)B C(22)B -68.1(5) yes
C(2)B C(1)B C(11)B C(12)B 44.0(5) yes
O(4)B C(1)B C(2)B O(5)B -61.1(4) yes
O(4)B C(1)B C(2)B C(3)B 59.7(5) yes
C(11)B C(1)B C(2)B O(5)B 58.5(4) yes
C(11)B C(1)B C(2)B C(3)B 179.3(4) yes
C(21)B C(1)B C(2)B O(5)B -177.6(3) yes
C(21)B C(1)B C(2)B C(3)B -56.8(5) yes
