#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203346.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_7203346
loop_
_publ_author_name
'Nakano, Kazunori'
'Sada, Kazuki'
'Aburaya, Kazuaki'
'Nakagawa, Kenji'
'Yoswathananont, Nungruethai'
'Tohnai, Norimitsu'
'Miyata, Mikiji'
_publ_section_title
;
 Guest-induced inversion of an asymmetric host layer in inclusion
 crystals of cholic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              461
_journal_paper_doi               10.1039/b602862d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C32 H49 Cl O5 '
_chemical_formula_sum            'C32 H49 Cl O5'
_chemical_formula_weight         549.19
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Thu Oct 28 11:18:34 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 111.031(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.078(1)
_cell_length_b                   8.0989(9)
_cell_length_c                   16.226(2)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      67.2
_cell_measurement_theta_min      4.0
_cell_volume                     1481.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9396
_diffrn_measured_fraction_theta_max 0.9396
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5334
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.15
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_Flack   1.1(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.447
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2752
_refine_ls_R_factor_gt           0.1995
_refine_ls_shift/su_max          0.0041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.10000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4387
_reflns_number_gt                2386
_reflns_number_total             2752
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b602862d.txt
_cod_data_source_block           2cl-p-xylene
_cod_original_cell_volume        1481.4(3)
_cod_original_formula_sum        'C32 H49 Cl O5 '
_cod_database_code               7203346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.6121(3) 0.4347(7) 0.5986(3) 0.0609(10) Uani 1.00 d . . .
O(2) O 0.2551(3) 0.6628(7) 0.3807(2) 0.0550(9) Uani 1.00 d . . .
O(3) O 0.1989(3) 0.1319(7) 0.2891(2) 0.0605(10) Uani 1.00 d . . .
O(4) O -0.2175(8) 0.3633(9) -0.1759(4) 0.122(2) Uani 1.00 d . . .
O(5) O -0.2738(4) 0.1105(9) -0.2214(3) 0.083(1) Uani 1.00 d . . .
C(1) C 0.3305(5) 0.2319(8) 0.5960(3) 0.052(1) Uani 1.00 d . . .
C(2) C 0.4496(5) 0.2468(8) 0.5849(3) 0.053(1) Uani 1.00 d . . .
C(3) C 0.5019(4) 0.4192(8) 0.6148(3) 0.052(1) Uani 1.00 d . . .
C(4) C 0.4150(4) 0.5479(8) 0.5624(3) 0.050(1) Uani 1.00 d . . .
C(5) C 0.2928(4) 0.5310(8) 0.5694(3) 0.048(1) Uani 1.00 d . . .
C(6) C 0.2104(4) 0.6702(8) 0.5167(3) 0.052(1) Uani 1.00 d . . .
C(7) C 0.1639(4) 0.6447(8) 0.4178(3) 0.048(1) Uani 1.00 d . . .
C(8) C 0.1100(4) 0.4732(8) 0.3947(3) 0.0445(10) Uani 1.00 d . . .
C(9) C 0.1945(4) 0.3324(7) 0.4451(3) 0.0415(9) Uani 1.00 d . . .
C(10) C 0.2376(4) 0.3584(8) 0.5470(3) 0.048(1) Uani 1.00 d . . .
C(11) C 0.1383(4) 0.1666(8) 0.4134(3) 0.048(1) Uani 1.00 d . . .
C(12) C 0.0948(5) 0.1384(8) 0.3126(3) 0.052(1) Uani 1.00 d . . .
C(13) C 0.0095(4) 0.2735(8) 0.2627(3) 0.047(1) Uani 1.00 d . . .
C(14) C 0.0711(4) 0.4432(8) 0.2950(3) 0.047(1) Uani 1.00 d . . .
C(15) C -0.0109(5) 0.5661(9) 0.2334(4) 0.062(1) Uani 1.00 d . . .
C(16) C -0.0595(5) 0.4737(10) 0.1438(4) 0.068(1) Uani 1.00 d . . .
C(17) C -0.0198(4) 0.2965(9) 0.1615(3) 0.055(1) Uani 1.00 d . . .
C(18) C -0.1070(4) 0.2545(8) 0.2801(3) 0.054(1) Uani 1.00 d . . .
C(19) C 0.1333(5) 0.3397(9) 0.5800(3) 0.057(1) Uani 1.00 d . . .
C(20) C -0.1078(5) 0.1790(10) 0.0959(3) 0.066(1) Uani 1.00 d . . .
C(21) C -0.0718(9) -0.004(1) 0.1129(6) 0.101(2) Uani 1.00 d . . .
C(22) C -0.1211(6) 0.229(1) 0.0005(4) 0.075(2) Uani 1.00 d . . .
C(23) C -0.2261(6) 0.161(1) -0.0715(4) 0.084(2) Uani 1.00 d . . .
C(24) C -0.2357(6) 0.224(1) -0.1596(4) 0.073(1) Uani 1.00 d . . .
H(1) H 0.2999 0.1252 0.5757 0.0594 Uiso 1.00 calc . . .
H(2) H 0.3438 0.2416 0.6570 0.0594 Uiso 1.00 calc . . .
H(3) H 0.5031 0.1660 0.6196 0.0619 Uiso 1.00 calc . . .
H(4) H 0.4403 0.2323 0.5245 0.0619 Uiso 1.00 calc . . .
H(5) H 0.5162 0.4334 0.6761 0.0596 Uiso 1.00 calc . . .
H(6) H 0.4462 0.6533 0.5836 0.0587 Uiso 1.00 calc . . .
H(7) H 0.4067 0.5366 0.5024 0.0587 Uiso 1.00 calc . . .
H(8) H 0.3045 0.5503 0.6296 0.0540 Uiso 1.00 calc . . .
H(9) H 0.1447 0.6788 0.5357 0.0596 Uiso 1.00 calc . . .
H(10) H 0.2532 0.7726 0.5293 0.0596 Uiso 1.00 calc . . .
H(11) H 0.1028 0.7248 0.3909 0.0542 Uiso 1.00 calc . . .
H(12) H 0.0413 0.4675 0.4100 0.0513 Uiso 1.00 calc . . .
H(13) H 0.2628 0.3410 0.4290 0.0488 Uiso 1.00 calc . . .
H(14) H 0.1952 0.0841 0.4399 0.0564 Uiso 1.00 calc . . .
H(15) H 0.0720 0.1549 0.4309 0.0564 Uiso 1.00 calc . . .
H(16) H 0.0548 0.0367 0.2994 0.0623 Uiso 1.00 calc . . .
H(17) H 0.1414 0.4429 0.2817 0.0543 Uiso 1.00 calc . . .
H(18) H -0.0735 0.5950 0.2535 0.0739 Uiso 1.00 calc . . .
H(19) H 0.0311 0.6628 0.2294 0.0739 Uiso 1.00 calc . . .
H(20) H -0.1441 0.4804 0.1199 0.0802 Uiso 1.00 calc . . .
H(21) H -0.0288 0.5227 0.1029 0.0802 Uiso 1.00 calc . . .
H(22) H 0.0530 0.2869 0.1518 0.0641 Uiso 1.00 calc . . .
H(23) H -0.0912 0.2652 0.3415 0.0618 Uiso 1.00 calc . . .
H(24) H -0.1608 0.3387 0.2490 0.0618 Uiso 1.00 calc . . .
H(25) H -0.1405 0.1496 0.2602 0.0618 Uiso 1.00 calc . . .
H(26) H 0.1600 0.3637 0.6416 0.0687 Uiso 1.00 calc . . .
H(27) H 0.0725 0.4192 0.5498 0.0687 Uiso 1.00 calc . . .
H(28) H 0.1013 0.2333 0.5690 0.0687 Uiso 1.00 calc . . .
H(29) H -0.1819 0.1931 0.1022 0.0777 Uiso 1.00 calc . . .
H(30) H -0.1326 -0.0691 0.0718 0.1190 Uiso 1.00 calc . . .
H(31) H 0.0005 -0.0208 0.1040 0.1190 Uiso 1.00 calc . . .
H(32) H -0.0642 -0.0319 0.1709 0.1190 Uiso 1.00 calc . . .
H(33) H -0.1268 0.3478 -0.0035 0.0882 Uiso 1.00 calc . . .
H(34) H -0.0521 0.1960 -0.0101 0.0882 Uiso 1.00 calc . . .
H(35) H -0.2177 0.0455 -0.0704 0.1007 Uiso 1.00 calc . . .
H(36) H -0.2944 0.1918 -0.0598 0.1007 Uiso 1.00 calc . . .
H(37) H 0.6661 0.3525 0.6308 0.0707 Uiso 1.00 calc . . .
H(38) H 0.2788 0.7660 0.3789 0.1077 Uiso 1.00 calc . . .
H(39) H 0.1755 0.1090 0.2279 0.0710 Uiso 1.00 calc . . .
H(40) H -0.2171 0.0966 -0.2492 0.0943 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.364 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
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
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
