#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:46:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178405 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/26/4022622.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_4022622
loop_
_publ_author_name
'Mingqian He'
'Feixia Zhang'
_publ_section_title
;
 Synthesis and Structure of Alkyl-Substituted Fused Thiophenes
 Containing up to Seven Rings
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              442
_journal_page_last               451
_journal_paper_doi               10.1021/jo061853y
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C30 H44 S4'
_chemical_formula_sum            'C15 H22 S2'
_chemical_formula_weight         266.45
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.582(5)
_cell_angle_beta                 92.748(5)
_cell_angle_gamma                107.574(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2512(7)
_cell_length_b                   9.1811(9)
_cell_length_c                   10.7071(10)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.54
_cell_volume                     707.39(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13780
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3354
_reflns_number_total             4327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061853ysi20060915_034949.cif
_cod_data_source_block           ft4
_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               4022622
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
S1 S -0.36704(3) 0.18866(3) -0.00969(3) 0.02199(8) Uani 1 1 d
S2 S 0.13186(3) 0.41006(3) 0.11063(2) 0.01969(8) Uani 1 1 d
C1 C -0.52489(13) 0.21519(14) -0.10318(11) 0.0222(2) Uani 1 1 d
H1 H -0.6363(17) 0.1432(16) -0.1200(13) 0.027(3) Uiso 1 1 d
C2 C -0.21114(12) 0.35151(13) -0.02383(10) 0.01822(19) Uani 1 1 d
C3 C -0.02985(12) 0.43441(12) 0.02015(10) 0.0178(2) Uani 1 1 d
C4 C 0.28292(12) 0.57866(13) 0.09623(10) 0.01789(19) Uani 1 1 d
C5 C 0.46502(12) 0.65673(13) 0.14337(10) 0.0193(2) Uani 1 1 d
C6 C 0.56688(13) 0.60090(14) 0.22460(11) 0.0209(2) Uani 1 1 d
H6B H 0.5111(16) 0.6017(15) 0.3031(12) 0.022(3) Uiso 1 1 d
H6A H 0.5522(16) 0.4822(16) 0.1685(13) 0.030(3) Uiso 1 1 d
C7 C 0.75731(13) 0.70463(14) 0.27017(11) 0.0212(2) Uani 1 1 d
H7B H 0.7666(15) 0.8207(16) 0.3270(12) 0.023(3) Uiso 1 1 d
H7A H 0.8099(16) 0.7004(15) 0.1901(13) 0.026(3) Uiso 1 1 d
C8 C 0.85583(13) 0.64457(14) 0.35279(12) 0.0222(2) Uani 1 1 d
H8B H 0.8448(16) 0.5322(17) 0.2982(13) 0.026(3) Uiso 1 1 d
H8A H 0.8027(17) 0.6443(16) 0.4290(13) 0.026(3) Uiso 1 1 d
C9 C 1.04578(13) 0.75182(14) 0.39809(12) 0.0234(2) Uani 1 1 d
H9B H 1.0562(16) 0.8678(16) 0.4545(13) 0.024(3) Uiso 1 1 d
H9A H 1.0999(16) 0.7485(16) 0.3221(13) 0.025(3) Uiso 1 1 d
C10 C 1.15058(13) 0.69868(14) 0.48283(11) 0.0240(2) Uani 1 1 d
H10B H 1.0967(17) 0.7000(16) 0.5622(14) 0.029(3) Uiso 1 1 d
H10A H 1.1454(16) 0.5853(17) 0.4279(13) 0.027(3) Uiso 1 1 d
C11 C 1.33945(14) 0.80956(15) 0.52580(12) 0.0242(2) Uani 1 1 d
H11B H 1.3890(17) 0.8082(16) 0.4462(14) 0.030(3) Uiso 1 1 d
H11A H 1.3483(17) 0.9260(17) 0.5804(14) 0.035(4) Uiso 1 1 d
C12 C 1.44876(14) 0.75773(15) 0.60828(12) 0.0252(2) Uani 1 1 d
H12B H 1.3980(18) 0.7596(17) 0.6882(15) 0.036(4) Uiso 1 1 d
H12A H 1.4402(18) 0.6348(18) 0.5523(14) 0.035(4) Uiso 1 1 d
C13 C 1.63716(13) 0.86927(15) 0.64998(12) 0.0229(2) Uani 1 1 d
H13B H 1.6838(18) 0.8626(17) 0.5689(14) 0.033(4) Uiso 1 1 d
H13A H 1.6434(17) 0.9873(17) 0.7047(13) 0.032(4) Uiso 1 1 d
C14 C 1.74503(14) 0.82116(16) 0.73689(12) 0.0262(2) Uani 1 1 d
H14B H 1.6896(17) 0.8239(16) 0.8152(14) 0.035(4) Uiso 1 1 d
H14A H 1.7379(16) 0.7041(16) 0.6825(12) 0.026(3) Uiso 1 1 d
C15 C 1.93152(16) 0.93683(18) 0.78295(15) 0.0333(3) Uani 1 1 d
H15C H 1.937(2) 1.047(2) 0.8402(16) 0.053(5) Uiso 1 1 d
H15B H 1.989(2) 0.9364(19) 0.7128(17) 0.046(4) Uiso 1 1 d
H15A H 2.005(2) 0.910(2) 0.8437(17) 0.059(5) Uiso 1 1 d
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
C2 S1 C1 90.96(5) .
C3 S2 C4 90.31(5) .
C5 C1 S1 114.23(8) 2_565
C4 C2 C3 112.16(9) 2_565
C4 C2 S1 110.70(8) 2_565
C3 C2 S1 137.13(8) .
C3 C3 C2 111.59(10) 2_565
C3 C3 S2 113.14(9) 2_565
C2 C3 S2 135.27(8) .
C2 C4 C5 114.82(10) 2_565
C2 C4 S2 112.80(8) 2_565
C5 C4 S2 132.37(8) .
C1 C5 C4 109.28(9) 2_565
C1 C5 C6 127.60(9) 2_565
C4 C5 C6 123.12(9) .
C5 C6 C7 115.04(9) .
C6 C7 C8 113.43(9) .
C9 C8 C7 112.22(9) .
C8 C9 C10 114.53(9) .
C11 C10 C9 112.61(10) .
C10 C11 C12 113.98(10) .
C13 C12 C11 113.35(9) .
C12 C13 C14 113.30(9) .
C15 C14 C13 113.16(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.7137(11) .
S1 C1 1.7332(10) .
S2 C3 1.7275(9) .
S2 C4 1.7327(11) .
C1 C5 1.3616(15) 2_565
C2 C4 1.3833(14) 2_565
C2 C3 1.4212(13) .
C3 C3 1.387(2) 2_565
C4 C2 1.3833(14) 2_565
C4 C5 1.4272(13) .
C5 C1 1.3616(15) 2_565
C5 C6 1.4978(13) .
C6 C7 1.5149(14) .
C7 C8 1.5192(14) .
C8 C9 1.5183(14) .
C9 C10 1.5212(14) .
C10 C11 1.5184(15) .
C11 C12 1.5204(14) .
C12 C13 1.5167(15) .
C13 C14 1.5211(14) .
C14 C15 1.5146(16) .
