An effective strategy to tune supramolecular interaction via a spiro-bridged spacer in oligothiophene-S,S-dioxides and their anomalous photoluminescent behavior.
Xie, Ling-Hai; Hou, Xiao-Ya; Hua, Yu-Ran; Huang, Yan-Qin; Zhao, Bao-Min; Liu, Feng; Peng, Bo; Wei, Wei; Huang, Wei; Organic letters 9 (2007) 1619–1622; doi:10.1021/ol070006u

data_1505316
_publ_section_title
;
 An effective strategy to tune supramolecular interaction via a
 spiro-bridged spacer in oligothiophene-S,S-dioxides and their anomalous
 photoluminescent behavior.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1619
_journal_page_last               1622
_journal_paper_doi               10.1021/ol070006u
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C33 H40 O2 S2 Si2'
_chemical_formula_weight         588.95
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.74(5)
_cell_angle_beta                 86.74(5)
_cell_angle_gamma                79.99(6)
_cell_formula_units_Z            4
_cell_length_a                   12.45(4)
_cell_length_b                   12.94(4)
_cell_length_c                   22.63(7)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.54
_cell_measurement_theta_min      2.23
_cell_volume                     3542(19)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1938
_diffrn_reflns_av_sigmaI/netI    0.7951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16005
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        9.93
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.556
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.556
_refine_ls_R_factor_all          0.2879
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                2110
_reflns_number_total             12289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070006usi20070216_014230.cif
_cod_data_source_block           51115b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3543(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505316