#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024159.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_4024159
loop_
_publ_author_name
'Hana Dvořáková'
'Jan Lang'
'Jiří Vlach'
'Jan Sýkora'
'Michal Čajan'
'Michal Himl'
'Michaela Pojarová'
'Ivan Stibor'
'Pavel Lhoták'
_publ_contact_author_address
; 
Chemical Crystallography Laboratory, 
Department of Chemistry, 
University of Oxford, 
Chemistry Research Laboratory, 
Mansfield Road, 
Oxford 
OX1 3TA 
;
_publ_contact_author_email       david.watkin@chem.ox.ac.uk
_publ_contact_author_fax         '01865 272 699'
_publ_contact_author_name        'David Watkin'
_publ_contact_author_phone       '01865 270 826'
_publ_section_title
;
 Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and
 Crystal Structures, Conformational Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7157
_journal_page_last               7166
_journal_paper_doi               10.1021/jo070927i
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C30 H28 O4 S4 '
_chemical_formula_sum            'C30 H28 O4 S4'
_chemical_formula_weight         580.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             04-03-12
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                103.7710(15)
_cell_angle_beta                 105.1480(17)
_cell_angle_gamma                109.5170(18)
_cell_formula_units_Z            1
_cell_length_a                   8.7790(3)
_cell_length_b                   9.0180(3)
_cell_length_c                   10.0710(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     677.42(5)
_computing_cell_refinement
; 
 USER DEFINED 6 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 USER DEFINED 5 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5533
_diffrn_reflns_theta_full        27.008
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.566
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0212
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.913 0.455 0.569 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0439
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0385
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4910
_reflns_number_total             5533
_reflns_threshold_expression     I>1.96u(I)
_cod_data_source_file            jo070927i-File004.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1 '
_cod_original_formula_sum        ' C30 H28 O4 S4 '
_cod_database_code               4024159
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S6 S 0.18262(3) 0.50166(3) 0.27999(3) 0.0271 1.0000 Uani . . . . . .
S19 S 0.38738(3) 0.11146(3) -0.08747(3) 0.0240 1.0000 Uani . . . . . .
O15 O 0.26671(8) 0.19873(8) 0.16119(7) 0.0212 1.0000 Uani . . . . . .
O17 O -0.11164(10) 0.16625(9) 0.05274(8) 0.0245 1.0000 Uani . . . . . .
C1 C 0.30751(11) 0.26731(11) -0.04721(10) 0.0207 1.0000 Uani . . . . . .
C2 C 0.29829(12) 0.36452(12) -0.13576(11) 0.0243 1.0000 Uani . . . . . .
C3 C 0.24804(13) 0.49362(13) -0.09925(11) 0.0258 1.0000 Uani . . . . . .
C4 C 0.20925(12) 0.52854(12) 0.02619(11) 0.0239 1.0000 Uani . . . . . .
C5 C 0.21850(11) 0.43307(11) 0.11583(10) 0.0208 1.0000 Uani . . . . . .
C7 C 0.04808(11) 0.32508(11) 0.30729(10) 0.0215 1.0000 Uani . . . . . .
C8 C 0.07354(14) 0.34202(14) 0.45346(11) 0.0284 1.0000 Uani . . . . . .
C9 C -0.03666(15) 0.22042(14) 0.48951(12) 0.0322 1.0000 Uani . . . . . .
C10 C -0.17391(15) 0.07993(14) 0.37757(11) 0.0294 1.0000 Uani . . . . . .
C11 C -0.20109(12) 0.06005(11) 0.23096(10) 0.0219 1.0000 Uani . . . . . .
C12 C 0.39287(17) 0.16258(14) 0.38658(12) 0.0325 1.0000 Uani . . . . . .
C13 C 0.32199(17) -0.02625(14) 0.31123(12) 0.0300 1.0000 Uani . . . . . .
C14 C 0.42723(15) 0.25955(15) 0.28623(12) 0.0313 1.0000 Uani . . . . . .
C16 C 0.26740(10) 0.30057(10) 0.07871(9) 0.0192 1.0000 Uani . . . . . .
C18 C -0.08939(11) 0.18154(11) 0.19411(9) 0.0192 1.0000 Uani . . . . . .
H21 H 0.3265(16) 0.3376(17) -0.2212(16) 0.0370 1.0000 Uani . . . . . .
H31 H 0.2397(17) 0.5550(18) -0.1621(16) 0.0360 1.0000 Uani . . . . . .
H41 H 0.1734(17) 0.6165(17) 0.0507(13) 0.0303 1.0000 Uani . . . . . .
H81 H 0.1690(19) 0.441(2) 0.5352(16) 0.0456 1.0000 Uani . . . . . .
H91 H -0.0174(18) 0.2353(16) 0.5905(16) 0.0387 1.0000 Uani . . . . . .
H101 H -0.2521(18) -0.0057(18) 0.3988(13) 0.0372 1.0000 Uani . . . . . .
H121 H 0.504(2) 0.2020(19) 0.4679(16) 0.0503 1.0000 Uani . . . . . .
H122 H 0.311(2) 0.1908(19) 0.4268(15) 0.0458 1.0000 Uani . . . . . .
H131 H 0.3155(18) -0.0828(16) 0.3843(16) 0.0370 1.0000 Uani . . . . . .
H132 H 0.396(2) -0.0524(19) 0.2639(16) 0.0437 1.0000 Uani . . . . . .
H133 H 0.202(2) -0.0675(18) 0.2422(18) 0.0460 1.0000 Uani . . . . . .
H141 H 0.4670(18) 0.378(2) 0.3322(16) 0.0426 1.0000 Uani . . . . . .
H142 H 0.5138(16) 0.2401(17) 0.2458(14) 0.0333 1.0000 Uani . . . . . .
H1 H -0.187(2) 0.073(3) -0.0012(18) 0.0541 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 . S6 . C7 . 109.36(4) yes
C11 2_555 S19 . C1 . 102.14(4) yes
C14 . O15 . C16 . 114.59(7) yes
C18 . O17 . H1 . 108.9(10) no
S19 . C1 . C2 . 119.64(8) yes
S19 . C1 . C16 . 119.83(7) yes
C2 . C1 . C16 . 120.34(9) yes
C1 . C2 . C3 . 119.97(10) yes
C1 . C2 . H21 . 117.8(8) no
C3 . C2 . H21 . 122.2(8) no
C2 . C3 . C4 . 120.14(10) yes
C2 . C3 . H31 . 118.3(8) no
C4 . C3 . H31 . 121.6(8) no
C3 . C4 . C5 . 120.52(10) yes
C3 . C4 . H41 . 120.2(7) no
C5 . C4 . H41 . 119.3(7) no
S6 . C5 . C4 . 115.78(7) yes
S6 . C5 . C16 . 124.30(7) yes
C4 . C5 . C16 . 119.73(9) yes
S6 . C7 . C8 . 115.58(7) yes
S6 . C7 . C18 . 124.60(7) yes
C8 . C7 . C18 . 119.50(9) yes
C7 . C8 . C9 . 121.23(9) yes
C7 . C8 . H81 . 121.4(8) no
C9 . C8 . H81 . 117.4(8) no
C8 . C9 . C10 . 119.19(10) yes
C8 . C9 . H91 . 119.8(8) no
C10 . C9 . H91 . 121.0(8) no
C9 . C10 . C11 . 120.53(10) yes
C9 . C10 . H101 . 121.2(7) no
C11 . C10 . H101 . 118.3(7) no
S19 2_555 C11 . C10 . 120.47(7) yes
S19 2_555 C11 . C18 . 118.88(7) yes
C10 . C11 . C18 . 120.48(9) yes
C13 . C12 . C14 . 113.53(10) yes
C13 . C12 . H121 . 108.9(9) no
C14 . C12 . H121 . 107.1(9) no
C13 . C12 . H122 . 110.2(9) no
C14 . C12 . H122 . 108.2(9) no
H121 . C12 . H122 . 108.7(13) no
C12 . C13 . H131 . 110.3(8) no
C12 . C13 . H132 . 110.0(9) no
H131 . C13 . H132 . 109.0(11) no
C12 . C13 . H133 . 108.3(8) no
H131 . C13 . H133 . 106.3(11) no
H132 . C13 . H133 . 112.8(13) no
C12 . C14 . O15 . 108.44(9) yes
C12 . C14 . H141 . 113.6(8) no
O15 . C14 . H141 . 108.1(7) no
C12 . C14 . H142 . 111.8(7) no
O15 . C14 . H142 . 106.5(7) no
H141 . C14 . H142 . 108.0(12) no
C5 . C16 . C1 . 119.29(8) yes
C5 . C16 . O15 . 120.31(8) yes
C1 . C16 . O15 . 120.31(8) yes
C7 . C18 . C11 . 119.06(8) yes
C7 . C18 . O17 . 118.82(8) yes
C11 . C18 . O17 . 122.11(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S6 . C5 . 1.7693(9) yes
S6 . C7 . 1.7685(9) yes
S19 . C11 2_555 1.7793(9) yes
S19 . C1 . 1.7797(9) yes
O15 . C14 . 1.4491(12) yes
O15 . C16 . 1.3768(10) yes
O17 . C18 . 1.3519(11) yes
O17 . H1 . 0.81(2) no
C1 . C2 . 1.3972(13) yes
C1 . C16 . 1.3947(13) yes
C2 . C3 . 1.3818(15) yes
C2 . H21 . 0.955(15) no
C3 . C4 . 1.3849(15) yes
C3 . H31 . 0.939(15) no
C4 . C5 . 1.3934(13) yes
C4 . H41 . 0.950(14) no
C5 . C16 . 1.4020(13) yes
C7 . C8 . 1.3923(13) yes
C7 . C18 . 1.4022(12) yes
C8 . C9 . 1.3908(16) yes
C8 . H81 . 0.983(15) no
C9 . C10 . 1.3849(15) yes
C9 . H91 . 0.955(14) no
C10 . C11 . 1.3894(14) yes
C10 . H101 . 0.956(14) no
C11 . C18 . 1.4020(12) yes
C12 . C13 . 1.5142(16) yes
C12 . C14 . 1.5102(15) yes
C12 . H121 . 0.981(14) no
C12 . H122 . 0.984(16) no
C13 . H131 . 0.993(14) no
C13 . H132 . 0.958(15) no
C13 . H133 . 0.984(16) no
C14 . H141 . 0.950(17) no
C14 . H142 . 0.995(15) no
