#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/99/4309990.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_4309990
loop_
_publ_author_name
'John W. Sibert'
'Philip B. Forshee'
'Vincent Lynch'
_publ_section_title
;
Wurster's Thiacrown Ethers: Synthesis, Properties, and
Pt(II)-Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8602
_journal_page_last               8609
_journal_paper_doi               10.1021/ic051125d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H30 N2 S3'
_chemical_formula_weight         370.62
_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                112.330(1)
_cell_angle_beta                 90.565(1)
_cell_angle_gamma                90.445(1)
_cell_formula_units_Z            2
_cell_length_a                   5.8862(1)
_cell_length_b                   12.0606(3)
_cell_length_c                   14.9082(4)
_cell_measurement_temperature    153(2)
_cell_volume                     978.86(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7422
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathes
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2843
_reflns_number_total             4489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051125dsi20050823_021120_1.cif
_cod_data_source_block           L1
_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_database_code               4309990
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17168(9) 0.41744(5) 0.87355(4) 0.03500(16) Uani 1 1 d . . .
S2 S 0.35566(9) 0.12467(5) 0.59710(4) 0.03743(16) Uani 1 1 d . . .
S3 S 0.82048(9) 0.37205(5) 0.52560(4) 0.03951(17) Uani 1 1 d . . .
N1 N 0.6203(3) 0.70543(14) 0.81869(12) 0.0292(4) Uani 1 1 d . . .
N2 N -0.0138(3) 1.03993(15) 0.78314(12) 0.0326(4) Uani 1 1 d . . .
C1 C 0.6399(3) 0.69024(18) 0.91115(15) 0.0359(5) Uani 1 1 d . . .
H1A H 0.6619 0.7669 0.9629 0.043 Uiso 1 1 d R . .
H1B H 0.7708 0.6425 0.9094 0.043 Uiso 1 1 d R . .
C2 C 0.4329(3) 0.62684(18) 0.93084(14) 0.0338(5) Uani 1 1 d . . .
H2A H 0.2999 0.6713 0.9286 0.041 Uiso 1 1 d R . .
H2B H 0.4440 0.6234 0.9940 0.041 Uiso 1 1 d R . .
C3 C 0.4103(4) 0.50101(18) 0.85419(15) 0.0372(5) Uani 1 1 d . . .
H3A H 0.3942 0.5056 0.7915 0.045 Uiso 1 1 d R . .
H3B H 0.5476 0.4588 0.8547 0.045 Uiso 1 1 d R . .
C4 C 0.1519(3) 0.30290(17) 0.75253(14) 0.0313(5) Uani 1 1 d . . .
H4A H 0.1435 0.3408 0.7065 0.038 Uiso 1 1 d R . .
H4B H 0.0139 0.2577 0.7469 0.038 Uiso 1 1 d R . .
C5 C 0.3482(3) 0.21668(18) 0.72518(14) 0.0317(5) Uani 1 1 d . . .
H5A H 0.4872 0.2622 0.7441 0.038 Uiso 1 1 d R . .
H5B H 0.3374 0.1655 0.7611 0.038 Uiso 1 1 d R . .
C6 C 0.4623(3) 0.23155(19) 0.54849(15) 0.0343(5) Uani 1 1 d . . .
H6A H 0.3699 0.3018 0.5710 0.041 Uiso 1 1 d R . .
H6B H 0.4502 0.1966 0.4790 0.041 Uiso 1 1 d R . .
C7 C 0.7083(3) 0.26918(19) 0.57689(15) 0.0344(5) Uani 1 1 d . . .
H7A H 0.7194 0.3056 0.6463 0.041 Uiso 1 1 d R . .
H7B H 0.7996 0.1985 0.5558 0.041 Uiso 1 1 d R . .
C8 C 0.7372(3) 0.51640(18) 0.61330(15) 0.0344(5) Uani 1 1 d . . .
H8A H 0.5859 0.5093 0.6341 0.041 Uiso 1 1 d R . .
H8B H 0.7342 0.5727 0.5819 0.041 Uiso 1 1 d R . .
C9 C 0.8918(3) 0.56692(18) 0.70169(15) 0.0335(5) Uani 1 1 d . . .
H9A H 1.0461 0.5636 0.6806 0.040 Uiso 1 1 d R . .
H9B H 0.8784 0.5168 0.7384 0.040 Uiso 1 1 d R . .
C10 C 0.8362(3) 0.69485(17) 0.76754(16) 0.0338(5) Uani 1 1 d . . .
H10A H 0.9562 0.7266 0.8147 0.041 Uiso 1 1 d R . .
H10B H 0.8297 0.7426 0.7287 0.041 Uiso 1 1 d R . .
C11 C 0.4675(3) 0.79390(17) 0.81404(14) 0.0273(5) Uani 1 1 d . . .
C12 C 0.4042(3) 0.79405(17) 0.72359(14) 0.0303(5) Uani 1 1 d . . .
H12 H 0.4713 0.7362 0.6668 0.036 Uiso 1 1 d R . .
C13 C 0.2511(3) 0.87490(18) 0.71404(15) 0.0316(5) Uani 1 1 d . . .
H13 H 0.2144 0.8726 0.6505 0.038 Uiso 1 1 d R . .
C14 C 0.1460(3) 0.95948(17) 0.79428(15) 0.0279(5) Uani 1 1 d . . .
C15 C 0.2103(3) 0.96050(17) 0.88503(15) 0.0306(5) Uani 1 1 d . . .
H15 H 0.1447 1.0185 0.9422 0.037 Uiso 1 1 d R . .
C16 C 0.3675(3) 0.87954(17) 0.89411(15) 0.0300(5) Uani 1 1 d . . .
H16 H 0.4081 0.8828 0.9576 0.036 Uiso 1 1 d R . .
C17 C -0.1367(3) 1.0014(2) 0.69091(16) 0.0399(5) Uani 1 1 d . . .
H17C H -0.2203 0.9288 0.6807 0.060 Uiso 1 1 d R . .
H17A H -0.0309 0.9878 0.6393 0.060 Uiso 1 1 d R . .
H17B H -0.2395 1.0627 0.6907 0.060 Uiso 1 1 d R . .
C18 C -0.1529(4) 1.1038(2) 0.86643(17) 0.0470(6) Uani 1 1 d . . .
H18C H -0.0555 1.1531 0.9186 0.070 Uiso 1 1 d R . .
H18A H -0.2343 1.0483 0.8868 0.070 Uiso 1 1 d R . .
H18B H -0.2606 1.1538 0.8514 0.070 Uiso 1 1 d 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'
N N 0.0061 0.0033 '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
C4 S1 C3 97.99(9) . . ?
C5 S2 C6 101.04(10) . . ?
C8 S3 C7 102.50(10) . . ?
C11 N1 C1 117.14(16) . . ?
C11 N1 C10 116.66(15) . . ?
C1 N1 C10 114.25(15) . . ?
C14 N2 C18 116.83(17) . . ?
C14 N2 C17 116.74(17) . . ?
C18 N2 C17 113.78(17) . . ?
N1 C1 C2 112.20(16) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 110.16(17) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 S1 113.21(15) . . ?
C2 C3 H3A 109.2 . . ?
S1 C3 H3A 109.1 . . ?
C2 C3 H3B 108.3 . . ?
S1 C3 H3B 108.9 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 S1 114.65(13) . . ?
C5 C4 H4A 108.1 . . ?
S1 C4 H4A 108.9 . . ?
C5 C4 H4B 108.4 . . ?
S1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 S2 113.46(13) . . ?
C4 C5 H5A 108.4 . . ?
S2 C5 H5A 109.3 . . ?
C4 C5 H5B 108.6 . . ?
S2 C5 H5B 108.9 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 S2 113.41(14) . . ?
C7 C6 H6A 108.6 . . ?
S2 C6 H6A 109.2 . . ?
C7 C6 H6B 108.7 . . ?
S2 C6 H6B 108.8 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 S3 113.99(14) . . ?
C6 C7 H7A 108.5 . . ?
S3 C7 H7A 109.2 . . ?
C6 C7 H7B 108.3 . . ?
S3 C7 H7B 108.6 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 S3 114.76(14) . . ?
C9 C8 H8A 108.8 . . ?
S3 C8 H8A 108.6 . . ?
C9 C8 H8B 108.0 . . ?
S3 C8 H8B 108.5 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.60(16) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 108.3 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C9 113.64(16) . . ?
N1 C10 H10A 108.6 . . ?
C9 C10 H10A 109.3 . . ?
N1 C10 H10B 109.0 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 116.38(18) . . ?
C16 C11 N1 124.39(17) . . ?
C12 C11 N1 119.19(18) . . ?
C13 C12 C11 121.99(19) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 C14 121.84(19) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 116.39(18) . . ?
C15 C14 N2 122.45(18) . . ?
C13 C14 N2 121.15(18) . . ?
C16 C15 C14 121.37(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.1 . . ?
C11 C16 C15 122.00(18) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 119.2 . . ?
N2 C17 H17C 109.8 . . ?
N2 C17 H17A 109.5 . . ?
H17C C17 H17A 109.6 . . ?
N2 C17 H17B 110.0 . . ?
H17C C17 H17B 109.6 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18C 108.7 . . ?
N2 C18 H18A 110.5 . . ?
H18C C18 H18A 109.0 . . ?
N2 C18 H18B 111.0 . . ?
H18C C18 H18B 109.0 . . ?
H18A C18 H18B 108.7 . . ?
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 C4 1.810(2) . ?
S1 C3 1.811(2) . ?
S2 C5 1.809(2) . ?
S2 C6 1.813(2) . ?
S3 C8 1.810(2) . ?
S3 C7 1.811(2) . ?
N1 C11 1.422(2) . ?
N1 C1 1.462(2) . ?
N1 C10 1.470(2) . ?
N2 C14 1.410(2) . ?
N2 C18 1.452(3) . ?
N2 C17 1.456(2) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C2 C3 1.517(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C4 C5 1.513(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9599 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C16 1.387(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9599 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9599 . ?
C14 C15 1.397(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9600 . ?
C16 H16 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 0.9599 . ?
C18 H18B 0.9601 . ?
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
C11 N1 C1 C2 73.7(2) . . . . ?
C10 N1 C1 C2 -144.66(17) . . . . ?
N1 C1 C2 C3 62.8(2) . . . . ?
C1 C2 C3 S1 178.62(13) . . . . ?
C4 S1 C3 C2 161.93(15) . . . . ?
C3 S1 C4 C5 68.48(16) . . . . ?
S1 C4 C5 S2 -167.44(10) . . . . ?
C6 S2 C5 C4 75.68(15) . . . . ?
C5 S2 C6 C7 68.44(16) . . . . ?
S2 C6 C7 S3 178.03(11) . . . . ?
C8 S3 C7 C6 86.54(16) . . . . ?
C7 S3 C8 C9 81.56(16) . . . . ?
S3 C8 C9 C10 172.43(14) . . . . ?
C11 N1 C10 C9 -130.40(18) . . . . ?
C1 N1 C10 C9 87.8(2) . . . . ?
C8 C9 C10 N1 69.4(2) . . . . ?
C1 N1 C11 C16 11.7(3) . . . . ?
C10 N1 C11 C16 -129.01(19) . . . . ?
C1 N1 C11 C12 -165.80(17) . . . . ?
C10 N1 C11 C12 53.5(2) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
N1 C11 C12 C13 177.82(16) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C12 C13 C14 N2 -178.66(17) . . . . ?
C18 N2 C14 C15 -15.3(3) . . . . ?
C17 N2 C14 C15 -154.86(18) . . . . ?
C18 N2 C14 C13 165.54(18) . . . . ?
C17 N2 C14 C13 26.0(2) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
N2 C14 C15 C16 179.56(16) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
N1 C11 C16 C15 -176.80(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660868
