3D-conjugated systems based on oligothiophenes and phosphorus nodes
Leriche, Philippe; Aillerie, David; Roquet, Sophie; Allain, Magali; Cravino, Antonio; Frère, Pierre; Roncali, Jean; Organic & Biomolecular Chemistry 6 (2008) 3202–3207; doi:10.1039/b806169f

data_7150956
_publ_section_title
;
 3D-conjugated systems based on oligothiophenes and phosphorus nodes
;
_journal_issue                   17
_journal_name_full               'Organic &amp; 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 O1 P1 S3'
_chemical_formula_sum            'C12 H6 Br3 O P S3'
_chemical_formula_weight         533.05
_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             2005-09-21T18:09:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.87(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8214(9)
_cell_length_b                   9.4798(8)
_cell_length_c                   18.488(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.2
_cell_volume                     1678.1(3)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.0e (Crystal Impact GbR 2004)'
_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 6.66
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.3 deg'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13628
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    7.671
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.1043
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.11
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2192
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806169f.txt
_cod_data_source_block           lph668
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7150956