#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/14/7151462.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_7151462
loop_
_publ_author_name
'Schulte, J. Hilko'
'Werz, Daniel B.'
'Rominger, Frank'
'Gleiter, Rolf'
_publ_section_title
;
 Syntheses and solid state structures of cyclic diynes with two
 chalcogen centres ? a competition between weak interactions
;
_journal_issue                   15
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2788
_journal_paper_doi               10.1039/b303653g
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C16 H24 S2'
_chemical_formula_weight         280.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5938(2)
_cell_length_b                   17.1826(9)
_cell_length_c                   9.9664(5)
_cell_measurement_temperature    200(2)
_cell_volume                     785.48(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7873
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0334
_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)+(0.0512P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3127
_reflns_number_total             3532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303653g.txt
_cod_data_source_block           hse18_(in_paper_7S25)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      Pc
_cod_database_code               7151462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.06178(12) -0.01093(3) 0.14999(6) 0.03851(16) Uani 1 1 d . . .
S2 S 0.13644(10) 0.35316(3) 0.67039(5) 0.03606(15) Uani 1 1 d . . .
C2 C -0.0867(4) 0.05236(12) 0.03651(19) 0.0295(4) Uani 1 1 d . . .
C3 C -0.2034(5) 0.09556(11) -0.0439(2) 0.0296(4) Uani 1 1 d . . .
C4 C -0.3544(5) 0.15019(12) -0.13948(19) 0.0293(4) Uani 1 1 d . . .
H4A H -0.4886 0.1208 -0.2019 0.035 Uiso 1 1 calc R . .
H4B H -0.2091 0.1768 -0.1932 0.035 Uiso 1 1 calc R . .
C5 C -0.5303(5) 0.21202(12) -0.0625(2) 0.0306(4) Uani 1 1 d . . .
H5A H -0.6537 0.2421 -0.1286 0.037 Uiso 1 1 calc R . .
H5B H -0.6618 0.1846 -0.0028 0.037 Uiso 1 1 calc R . .
C6 C -0.3431(5) 0.26834(12) 0.0212(2) 0.0306(4) Uani 1 1 d . . .
H6A H -0.2133 0.2963 -0.0385 0.037 Uiso 1 1 calc R . .
H6B H -0.2184 0.2384 0.0868 0.037 Uiso 1 1 calc R . .
C7 C -0.5173(5) 0.32776(11) 0.0968(2) 0.0280(4) Uani 1 1 d . . .
H7A H -0.6342 0.3597 0.0310 0.034 Uiso 1 1 calc R . .
H7B H -0.6544 0.2999 0.1531 0.034 Uiso 1 1 calc R . .
C8 C -0.3277(5) 0.38118(11) 0.1857(2) 0.0283(4) Uani 1 1 d . . .
H8A H -0.1874 0.4080 0.1297 0.034 Uiso 1 1 calc R . .
H8B H -0.2143 0.3493 0.2528 0.034 Uiso 1 1 calc R . .
C9 C -0.5003(5) 0.44196(12) 0.2591(2) 0.0325(5) Uani 1 1 d . . .
H9A H -0.6490 0.4152 0.3105 0.039 Uiso 1 1 calc R . .
H9B H -0.6040 0.4758 0.1918 0.039 Uiso 1 1 calc R . .
C10 C -0.3092(5) 0.49380(12) 0.3572(2) 0.0333(5) Uani 1 1 d . . .
H10A H -0.1628 0.5218 0.3061 0.040 Uiso 1 1 calc R . .
H10B H -0.4342 0.5330 0.3985 0.040 Uiso 1 1 calc R . .
C11 C -0.1575(5) 0.44661(12) 0.4646(2) 0.0300(4) Uani 1 1 d . . .
C12 C -0.0331(5) 0.40748(11) 0.5489(2) 0.0286(4) Uani 1 1 d . . .
C14 C 0.3354(5) 0.28518(11) 0.5694(2) 0.0293(4) Uani 1 1 d . . .
H14A H 0.4535 0.3151 0.5072 0.035 Uiso 1 1 calc R . .
H14B H 0.4713 0.2548 0.6295 0.035 Uiso 1 1 calc R . .
C15 C 0.1408(4) 0.22945(12) 0.4885(2) 0.0279(4) Uani 1 1 d . . .
H15A H 0.0127 0.2595 0.4243 0.033 Uiso 1 1 calc R . .
H15B H 0.0148 0.2014 0.5499 0.033 Uiso 1 1 calc R . .
C16 C 0.3135(4) 0.17025(11) 0.4109(2) 0.0277(4) Uani 1 1 d . . .
H16A H 0.4477 0.1982 0.3532 0.033 Uiso 1 1 calc R . .
H16B H 0.4330 0.1381 0.4753 0.033 Uiso 1 1 calc R . .
C17 C 0.1166(4) 0.11732(12) 0.3236(2) 0.0266(4) Uani 1 1 d . . .
H17A H -0.0292 0.0929 0.3798 0.032 Uiso 1 1 calc R . .
H17B H 0.0104 0.1489 0.2537 0.032 Uiso 1 1 calc R . .
C18 C 0.2870(5) 0.05417(12) 0.2565(2) 0.0309(5) Uani 1 1 d . . .
H18A H 0.3933 0.0230 0.3269 0.037 Uiso 1 1 calc R . .
H18B H 0.4337 0.0790 0.2012 0.037 Uiso 1 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'
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
C2 S1 C18 100.97(9) . . ?
C12 S2 C14 100.62(10) . . ?
C3 C2 S1 177.2(2) . . ?
C2 C3 C4 177.9(2) . . ?
C3 C4 C5 110.58(16) . . ?
C6 C5 C4 114.31(17) . . ?
C5 C6 C7 113.78(17) . . ?
C8 C7 C6 113.23(17) . . ?
C7 C8 C9 113.46(17) . . ?
C8 C9 C10 113.80(17) . . ?
C11 C10 C9 111.47(17) . . ?
C12 C11 C10 178.5(2) . . ?
C11 C12 S2 178.57(19) . . ?
C15 C14 S2 113.63(14) . . ?
C14 C15 C16 112.55(15) . . ?
C17 C16 C15 112.27(16) . . ?
C18 C17 C16 112.04(16) . . ?
C17 C18 S1 113.94(14) . . ?
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 C2 1.686(2) . ?
S1 C18 1.824(2) . ?
S2 C12 1.685(2) . ?
S2 C14 1.821(2) . ?
C2 C3 1.197(3) . ?
C3 C4 1.482(3) . ?
C4 C5 1.562(3) . ?
C5 C6 1.514(3) . ?
C6 C7 1.522(3) . ?
C7 C8 1.517(3) . ?
C8 C9 1.522(3) . ?
C9 C10 1.557(3) . ?
C10 C11 1.486(3) . ?
C11 C12 1.196(3) . ?
C14 C15 1.512(3) . ?
C15 C16 1.527(3) . ?
C16 C17 1.522(3) . ?
C17 C18 1.515(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9294635
