#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/09/7150955.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_7150955
loop_
_publ_author_name
'Leriche, Philippe'
'Aillerie, David'
'Roquet, Sophie'
'Allain, Magali'
'Cravino, Antonio'
'Frère, Pierre'
'Roncali, Jean'
_publ_section_title
;
 3D-conjugated systems based on oligothiophenes and phosphorus nodes
;
_journal_issue                   17
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3202
_journal_page_last               3207
_journal_paper_doi               10.1039/b806169f
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C12 H6 Br3 P1 S3'
_chemical_formula_sum            'C12 H6 Br3 P S3'
_chemical_formula_weight         517.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2006-01-19T14:47:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.93(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.563(1)
_cell_length_b                   9.483(1)
_cell_length_c                   18.527(3)
_cell_measurement_reflns_used    191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     1643.8(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact gbr 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27411
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    7.823
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   multi-scan(Sadabs)
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2000))'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+4.6762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2162
_reflns_number_total             2887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806169f.txt
_cod_data_source_block           pld041
_cod_original_cell_volume        1643.9(4)
_cod_database_code               7150955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C01 C 0.5369(5) 0.1127(5) 0.7513(3) 0.0323(12) Uani 1 d . . .
C02 C 0.5040(6) -0.0077(6) 0.7845(3) 0.0451(14) Uani 1 d . . .
H02 H 0.4596 -0.0849 0.7584 0.054 Uiso 1 calc R . .
C03 C 0.5439(7) -0.0037(7) 0.8627(3) 0.0497(15) Uani 1 d . . .
H03 H 0.5297 -0.0779 0.8933 0.06 Uiso 1 calc R . .
C04 C 0.6044(6) 0.1191(6) 0.8872(3) 0.0403(14) Uani 1 d . . .
C05 C 0.6765(6) 0.1144(6) 0.6304(3) 0.0399(13) Uani 1 d . . .
C06 C 0.6986(7) 0.0839(8) 0.5604(3) 0.063(2) Uani 1 d . . .
H06 H 0.6245 0.071 0.5197 0.076 Uiso 1 calc R . .
C07 C 0.8439(7) 0.0742(8) 0.5567(3) 0.0575(18) Uani 1 d . . .
H07 H 0.8765 0.0559 0.5137 0.069 Uiso 1 calc R . .
C08 C 0.9287(6) 0.0944(6) 0.6223(3) 0.0362(13) Uani 1 d . . .
C09 C 0.4888(5) 0.3307(6) 0.6444(3) 0.0351(12) Uani 1 d . . .
C10 C 0.5619(6) 0.4258(6) 0.6093(3) 0.0456(15) Uani 1 d . . .
H10 H 0.6427 0.4013 0.5915 0.055 Uiso 1 calc R . .
C11 C 0.5048(7) 0.5608(7) 0.6027(4) 0.0583(18) Uani 1 d . . .
H11 H 0.5417 0.6349 0.5796 0.07 Uiso 1 calc R . .
C12 C 0.3908(6) 0.5721(6) 0.6334(3) 0.0441(14) Uani 1 d . . .
P01 P 0.50299(14) 0.13967(16) 0.65255(8) 0.0355(3) Uani 1 d . . .
S01 S 0.61646(16) 0.23444(15) 0.81684(7) 0.0408(3) Uani 1 d . . .
S02 S 0.83795(14) 0.12706(15) 0.69123(7) 0.0367(3) Uani 1 d . . .
S03 S 0.34833(16) 0.41673(16) 0.67046(8) 0.0439(4) Uani 1 d . . .
Br01 Br 0.66917(9) 0.17279(9) 0.98545(4) 0.0707(2) Uani 1 d . . .
Br02 Br 1.12943(6) 0.08496(7) 0.64279(3) 0.04754(19) Uani 1 d . . .
Br03 Br 0.27988(8) 0.73432(7) 0.63850(4) 0.0643(2) Uani 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
C02 C01 S01 110.5(4) . . ?
C02 C01 P01 124.4(4) . . ?
S01 C01 P01 125.1(3) . . ?
C01 C02 C03 113.5(5) . . ?
C04 C03 C02 112.1(5) . . ?
C03 C04 S01 112.8(4) . . ?
C03 C04 Br01 127.0(4) . . ?
S01 C04 Br01 120.2(3) . . ?
C06 C05 S02 109.8(4) . . ?
C06 C05 P01 124.4(4) . . ?
S02 C05 P01 125.8(3) . . ?
C05 C06 C07 113.7(5) . . ?
C08 C07 C06 111.6(5) . . ?
C07 C08 S02 113.6(4) . . ?
C07 C08 Br02 125.6(4) . . ?
S02 C08 Br02 120.7(3) . . ?
C10 C09 S03 108.8(4) . . ?
C10 C09 P01 130.6(4) . . ?
S03 C09 P01 119.8(3) . . ?
C09 C10 C11 114.5(5) . . ?
C12 C11 C10 112.2(6) . . ?
C11 C12 S03 112.6(5) . . ?
C11 C12 Br03 127.3(5) . . ?
S03 C12 Br03 120.1(3) . . ?
C05 P01 C01 103.3(2) . . ?
C05 P01 C09 99.8(3) . . ?
C01 P01 C09 102.7(2) . . ?
C04 S01 C01 91.1(3) . . ?
C08 S02 C05 91.4(3) . . ?
C12 S03 C09 91.8(3) . . ?
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
C01 C02 1.364(8) . ?
C01 S01 1.733(5) . ?
C01 P01 1.809(5) . ?
C02 C03 1.421(8) . ?
C03 C04 1.338(9) . ?
C04 S01 1.724(5) . ?
C04 Br01 1.867(6) . ?
C05 C06 1.388(8) . ?
C05 S02 1.717(5) . ?
C05 P01 1.806(5) . ?
C06 C07 1.408(9) . ?
C07 C08 1.328(8) . ?
C08 S02 1.715(5) . ?
C08 Br02 1.880(5) . ?
C09 C10 1.384(8) . ?
C09 S03 1.723(5) . ?
C09 P01 1.821(6) . ?
C10 C11 1.387(9) . ?
C11 C12 1.334(8) . ?
C12 S03 1.709(6) . ?
C12 Br03 1.882(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25938564
