#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:22:44 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239338.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_7239338
loop_
_publ_author_name
'Tusy, Chuong'
'Huang, Lili'
'Jin, Jingpeng'
'Xia, Jiangbin'
_publ_section_title
;
 Synthesis and investigation of novel thiophene derivatives containing
 heteroatom linkers for solid state polymerization
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              8011
_journal_paper_doi               10.1039/c3ra45014g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C14 H14 I2 O4 S2 Si'
_chemical_formula_weight         592.26
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.903(8)
_cell_length_b                   28.697(13)
_cell_length_c                   8.005(4)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.45
_cell_volume                     3883(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  0.5387
_exptl_absorpt_correction_T_min  0.4275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.556
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+54.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                3177
_reflns_number_total             3775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45014g.txt
_cod_data_source_block           xjb1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               7239338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, 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
I1 I 0.84027(6) 0.68428(3) 0.8444(2) 0.0817(5) Uani 1 1 d .
I2 I 0.63172(7) 0.97065(4) 1.39876(17) 0.0766(4) Uani 1 1 d .
Si1 Si 0.86420(15) 0.90207(10) 0.8451(5) 0.0439(7) Uani 1 1 d .
S1 S 0.81454(14) 0.79768(9) 0.8516(4) 0.0443(6) Uani 1 1 d .
S2 S 0.7839(2) 0.94091(11) 1.1660(5) 0.0540(8) Uani 1 1 d .
C4 C 0.8880(6) 0.8391(4) 0.8503(16) 0.042(2) Uani 1 1 d .
C1 C 0.8802(6) 0.7523(4) 0.8470(16) 0.044(3) Uani 1 1 d .
C3 C 0.9612(6) 0.8171(4) 0.8472(14) 0.037(2) Uani 1 1 d .
C2 C 0.9549(6) 0.7674(4) 0.8439(15) 0.042(2) Uani 1 1 d .
O2 O 1.0198(4) 0.7392(3) 0.8420(14) 0.059(2) Uani 1 1 d .
O1 O 1.0308(4) 0.8398(3) 0.8451(14) 0.056(2) Uani 1 1 d .
C6 C 1.0961(9) 0.8121(5) 0.859(5) 0.142(14) Uani 1 1 d D
H6A H 1.1161 0.8154 0.9722 0.171 Uiso 1 1 calc R
H6B H 1.1363 0.8244 0.7849 0.171 Uiso 1 1 calc R
C5 C 1.0885(8) 0.7621(5) 0.825(4) 0.111(9) Uani 1 1 d D
H5A H 1.1056 0.7574 0.7103 0.134 Uiso 1 1 calc R
H5B H 1.1267 0.7464 0.8952 0.134 Uiso 1 1 calc R
C9 C 0.7758(7) 0.9119(4) 0.9795(17) 0.046(3) Uani 1 1 d .
C7 C 0.8361(11) 0.9172(7) 0.624(2) 0.074(4) Uani 1 1 d .
H7A H 0.8826 0.9174 0.5554 0.111 Uiso 1 1 calc R
H7B H 0.8119 0.9475 0.6220 0.111 Uiso 1 1 calc R
H7C H 0.7994 0.8945 0.5823 0.111 Uiso 1 1 calc R
C8 C 0.9480(9) 0.9368(6) 0.917(4) 0.095(7) Uani 1 1 d .
H8A H 0.9938 0.9295 0.8510 0.143 Uiso 1 1 calc R
H8B H 0.9586 0.9297 1.0322 0.143 Uiso 1 1 calc R
H8C H 0.9357 0.9693 0.9061 0.143 Uiso 1 1 calc R
C10 C 0.6982(7) 0.8990(5) 0.9452(12) 0.045(3) Uani 1 1 d .
C11 C 0.6467(7) 0.9147(4) 1.074(2) 0.053(3) Uani 1 1 d .
C12 C 0.6832(8) 0.9380(4) 1.2035(17) 0.049(3) Uani 1 1 d .
O3 O 0.6760(5) 0.8758(4) 0.8168(14) 0.069(3) Uani 1 1 d .
O4 O 0.5675(5) 0.9085(3) 1.0725(13) 0.056(2) Uani 1 1 d .
C14 C 0.5478(11) 0.8754(8) 0.941(2) 0.095(7) Uani 1 1 d .
H14A H 0.5511 0.8443 0.9881 0.114 Uiso 1 1 calc R
H14B H 0.4930 0.8805 0.9098 0.114 Uiso 1 1 calc R
C13 C 0.5921(9) 0.8759(9) 0.797(2) 0.094(7) Uani 1 1 d .
H13A H 0.5776 0.9034 0.7337 0.112 Uiso 1 1 calc R
H13B H 0.5775 0.8490 0.7310 0.112 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 '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
C8 Si1 C4 110.9(7)
C8 Si1 C9 110.9(8)
C4 Si1 C9 108.0(5)
C8 Si1 C7 111.5(11)
C4 Si1 C7 107.6(7)
C9 Si1 C7 107.8(7)
C1 S1 C4 93.3(5)
C9 S2 C12 92.8(6)
C3 C4 S1 109.2(8)
C3 C4 Si1 129.5(8)
S1 C4 Si1 121.2(5)
C2 C1 S1 111.5(8)
C2 C1 I1 128.0(8)
S1 C1 I1 120.5(6)
O1 C3 C4 124.0(10)
O1 C3 C2 123.2(9)
C4 C3 C2 112.8(9)
C1 C2 O2 124.6(10)
C1 C2 C3 113.2(9)
O2 C2 C3 122.2(10)
C5 O2 C2 113.9(9)
C3 O1 C6 115.1(10)
O1 C6 C5 118.9(15)
O2 C5 C6 122.4(13)
C10 C9 S2 112.1(9)
C10 C9 Si1 127.1(10)
S2 C9 Si1 120.8(7)
O3 C10 C9 124.9(11)
O3 C10 C11 124.5(12)
C9 C10 C11 110.6(11)
O4 C11 C12 120.9(13)
O4 C11 C10 124.0(13)
C12 C11 C10 115.1(11)
C11 C12 S2 109.5(10)
C11 C12 I2 127.9(10)
S2 C12 I2 122.4(7)
C10 O3 C13 112.2(11)
C11 O4 C14 108.5(12)
C13 C14 O4 118.3(17)
C14 C13 O3 116.8(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C1 2.066(11)
I2 C12 2.019(13)
Si1 C8 1.825(16)
Si1 C4 1.851(11)
Si1 C9 1.862(13)
Si1 C7 1.882(19)
S1 C1 1.712(10)
S1 C4 1.719(11)
S2 C9 1.716(14)
S2 C12 1.731(14)
C4 C3 1.389(13)
C1 C2 1.335(16)
C3 O1 1.346(13)
C3 C2 1.430(15)
C2 O2 1.365(12)
O2 C5 1.341(18)
O1 C6 1.365(17)
C6 C5 1.466(10)
C9 C10 1.390(17)
C10 O3 1.282(15)
C10 C11 1.423(19)
C11 O4 1.350(14)
C11 C12 1.38(2)
O3 C13 1.427(19)
O4 C14 1.458(18)
C14 C13 1.37(2)
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
C1 S1 C4 C3 -0.3(10)
C1 S1 C4 Si1 177.4(8)
C8 Si1 C4 C3 -22.7(16)
C9 Si1 C4 C3 -144.5(12)
C7 Si1 C4 C3 99.5(13)
C8 Si1 C4 S1 160.1(11)
C9 Si1 C4 S1 38.3(10)
C7 Si1 C4 S1 -77.7(10)
C4 S1 C1 C2 -0.2(11)
C4 S1 C1 I1 -179.6(8)
S1 C4 C3 O1 179.8(10)
Si1 C4 C3 O1 2(2)
S1 C4 C3 C2 0.7(14)
Si1 C4 C3 C2 -176.7(9)
S1 C1 C2 O2 179.1(11)
I1 C1 C2 O2 -2(2)
S1 C1 C2 C3 0.7(14)
I1 C1 C2 C3 -179.9(9)
O1 C3 C2 C1 180.0(12)
C4 C3 C2 C1 -0.9(16)
O1 C3 C2 O2 1.5(19)
C4 C3 C2 O2 -179.4(12)
C1 C2 O2 C5 174.6(19)
C3 C2 O2 C5 -7(2)
C4 C3 O1 C6 174(2)
C2 C3 O1 C6 -7(3)
C3 O1 C6 C5 18(4)
C2 O2 C5 C6 19(4)
O1 C6 C5 O2 -26(5)
C12 S2 C9 C10 -1.2(10)
C12 S2 C9 Si1 177.2(8)
C8 Si1 C9 C10 166.4(13)
C4 Si1 C9 C10 -71.9(13)
C7 Si1 C9 C10 44.0(14)
C8 Si1 C9 S2 -11.8(12)
C4 Si1 C9 S2 109.9(8)
C7 Si1 C9 S2 -134.1(9)
S2 C9 C10 O3 -177.8(11)
Si1 C9 C10 O3 4(2)
S2 C9 C10 C11 1.4(14)
Si1 C9 C10 C11 -176.9(10)
O3 C10 C11 O4 -3(2)
C9 C10 C11 O4 178.0(12)
O3 C10 C11 C12 178.2(12)
C9 C10 C11 C12 -1.0(16)
O4 C11 C12 S2 -178.9(10)
C10 C11 C12 S2 0.1(14)
O4 C11 C12 I2 -4.8(18)
C10 C11 C12 I2 174.1(10)
C9 S2 C12 C11 0.6(10)
C9 S2 C12 I2 -173.8(8)
C9 C10 O3 C13 -168.1(16)
C11 C10 O3 C13 13(2)
C12 C11 O4 C14 -168.9(15)
C10 C11 O4 C14 12(2)
C11 O4 C14 C13 -35(3)
O4 C14 C13 O3 49(3)
C10 O3 C13 C14 -35(3)
