#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150275.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_7150275
loop_
_publ_author_name
'Müller, Petra U'
'Weber, Edwin'
'Rheinwald, Gerd'
'Seichter, Wilhelm'
_publ_section_title
;
 Oligofunctional amphiphiles featuring geometric core group
 preorganization: synthesis and study of Langmuir and Langmuir-Blodgett
 films.
;
_journal_issue                   20
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3757
_journal_page_last               3766
_journal_paper_doi               10.1039/b509917j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C32 H34 O8 S2'
_chemical_formula_weight         610.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.460(2)
_cell_angle_beta                 95.4470(10)
_cell_angle_gamma                106.7540(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3831(8)
_cell_length_b                   9.6997(9)
_cell_length_c                   10.2470(9)
_cell_measurement_temperature    173(2)
_cell_volume                     763.39(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        ABSEN
_computing_molecular_graphics    ZORTEP
_computing_publication_material  SHELX-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5642
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plateless
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2164
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509917j.txt
_cod_data_source_block           m126cory
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150275
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.97517(9) 0.70762(11) 0.32190(9) 0.0380(2) Uani 1 d . . .
O1 O 0.6545(3) 0.8936(3) 0.4740(3) 0.0446(6) Uani 1 d . . .
H1 H 0.7157 0.8505 0.4324 0.067 Uiso 1 calc R . .
O2 O 0.7722(2) 0.5123(3) 0.6392(2) 0.0423(6) Uani 1 d . . .
O3 O 0.6183(2) 0.5051(3) 0.7921(2) 0.0374(5) Uani 1 d . . .
O4 O 0.8450(3) 0.7691(3) 0.3233(2) 0.0449(6) Uani 1 d . . .
C1 C 0.6102(3) 0.8384(4) 0.5693(3) 0.0302(6) Uani 1 d . . .
C2 C 0.6622(3) 0.7278(4) 0.5883(3) 0.0287(6) Uani 1 d . . .
H2 H 0.7306 0.6870 0.5325 0.034 Uiso 1 calc R . .
C3 C 0.6162(3) 0.6758(3) 0.6874(3) 0.0263(6) Uani 1 d . . .
C4 C 0.5154(3) 0.7338(3) 0.7694(3) 0.0272(6) Uani 1 d . . .
H4 H 0.4845 0.6995 0.8387 0.033 Uiso 1 calc R . .
C5 C 0.4604(3) 0.8435(3) 0.7481(3) 0.0256(6) Uani 1 d . . .
C6 C 0.5081(3) 0.8964(4) 0.6493(3) 0.0296(6) Uani 1 d . . .
H6 H 0.4714 0.9720 0.6362 0.036 Uiso 1 calc R . .
C7 C 0.6782(3) 0.5575(4) 0.7026(3) 0.0318(7) Uani 1 d . . .
C8 C 0.6733(4) 0.3885(4) 0.8113(4) 0.0435(8) Uani 1 d . . .
H8A H 0.7854 0.4426 0.8627 0.052 Uiso 1 calc R . .
H8B H 0.6555 0.2888 0.7107 0.052 Uiso 1 calc R . .
C9 C 0.5848(4) 0.3384(4) 0.9067(4) 0.0481(9) Uani 1 d . . .
H9A H 0.6188 0.2593 0.9223 0.072 Uiso 1 calc R . .
H9B H 0.4742 0.2850 0.8545 0.072 Uiso 1 calc R . .
H9C H 0.6034 0.4381 1.0058 0.072 Uiso 1 calc R . .
C10 C 0.3493(3) 0.8976(3) 0.8267(3) 0.0271(6) Uani 1 d . . .
C11 C 0.2515(3) 0.9334(4) 0.8835(3) 0.0301(6) Uani 1 d . . .
C12 C 0.1254(3) 0.9693(3) 0.9451(3) 0.0270(6) Uani 1 d . . .
C13 C 0.0646(3) 0.9038(4) 1.0321(3) 0.0318(7) Uani 1 d . . .
H13 H 0.1087 0.8376 1.0541 0.038 Uiso 1 calc R . .
C14 C -0.0592(3) 0.9336(4) 1.0869(3) 0.0324(7) Uani 1 d . . .
H14 H -0.0994 0.8881 1.1463 0.039 Uiso 1 calc R . .
C15 C 0.8891(4) 0.4950(4) 0.2722(4) 0.0529(10) Uani 1 d . . .
H15A H 0.8279 0.4269 0.1654 0.079 Uiso 1 calc R . .
H15B H 0.8218 0.4868 0.3380 0.079 Uiso 1 calc R . .
H15C H 0.9701 0.4541 0.2860 0.079 Uiso 1 calc R . .
C16 C 1.0720(4) 0.7876(4) 0.5143(3) 0.0440(8) Uani 1 d . . .
H16A H 1.1291 0.9087 0.5641 0.066 Uiso 1 calc R . .
H16B H 1.1442 0.7326 0.5164 0.066 Uiso 1 calc R . .
H16C H 0.9961 0.7655 0.5686 0.066 Uiso 1 calc R . .
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 0.0016 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O4 S1 O4 0.0(4) 1 . ?
O4 S1 C15 106.11(15) 1 . ?
O4 S1 C15 106.11(15) . . ?
O4 S1 C16 107.93(14) 1 . ?
O4 S1 C16 107.93(14) . . ?
C15 S1 C16 96.61(16) . . ?
C1 O1 H1 109.5 . . ?
C7 O3 C8 116.0(2) . . ?
O4 O4 S1 0(10) 1 . ?
O1 C1 C2 122.3(2) . . ?
O1 C1 C6 118.0(2) . . ?
C2 C1 C6 119.7(3) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 C7 117.6(2) . . ?
C4 C3 C7 122.1(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C10 120.1(2) . . ?
C4 C5 C10 119.4(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O2 C7 O3 123.5(3) . . ?
O2 C7 C3 123.4(3) . . ?
O3 C7 C3 113.1(2) . . ?
O3 C8 C9 107.0(2) . . ?
O3 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O3 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 176.0(3) . . ?
C10 C11 C12 176.8(3) . . ?
C13 C12 C14 119.0(2) . 2_577 ?
C13 C12 C11 120.8(2) . . ?
C14 C12 C11 120.1(2) 2_577 . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C12 120.1(3) . 2_577 ?
C13 C14 H14 120.0 . . ?
C12 C14 H14 120.0 2_577 . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
S1 O4 1.505(2) 1 ?
S1 O4 1.505(2) . ?
S1 C15 1.777(3) . ?
S1 C16 1.777(3) . ?
O1 C1 1.358(3) . ?
O1 H1 0.8400 . ?
O2 C7 1.209(3) . ?
O3 C7 1.333(3) . ?
O3 C8 1.451(3) . ?
O4 O4 0.000(13) 1 ?
C1 C2 1.380(4) . ?
C1 C6 1.393(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C7 1.487(4) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 C10 1.449(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.498(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.183(4) . ?
C11 C12 1.448(4) . ?
C12 C13 1.390(4) . ?
C12 C14 1.402(4) 2_577 ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C12 1.402(4) 2_577 ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.84 1.83 2.662(3) 171.5 1
C6 H6 O1 0.95 2.52 3.446(3) 164.1 2_676
C15 H15C O2 0.98 2.35 3.251(4) 153.3 2_766
C16 H16B O2 0.98 2.57 3.426(4) 145.7 2_766
