Synthesis and characterisation of 1,2-difluoro-1,2-bis(5-trimethylsilyl-2-thienyl)ethenes. A new family of conjugated monomers for oxidative polymerisation
Albertin, Luca; Bertarelli, Chiara; Gallazzi, Maria C.; Meille, Stefano V.; Capelli, Silvia C.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1752–; doi:10.1039/b203589h

data_7204434
_publ_section_title
;
 Synthesis and characterisation of
 1,2-difluoro-1,2-bis(5-trimethylsilyl-2-thienyl)ethenes. A new family
 of conjugated monomers for oxidative polymerisation
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1752
_journal_paper_doi               10.1039/b203589h
_journal_year                    2002
_chemical_formula_moiety         'C18 H26 F2 O2 S2 Si2'
_chemical_formula_sum            'C18 H26 F2 O2 S2 Si2'
_chemical_formula_weight         432.69
_chemical_name_systematic
;
(E)-1,2-difluoro-1,2-bis-(4-methoxy-5-trimethylsilyl-2-thienyl)ethene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.537(3)
_cell_length_b                   16.739(2)
_cell_length_c                   10.481(2)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      3.21
_cell_volume                     2192.3(9)
_computing_cell_refinement       'CrysAlisRED (OxfordDiffraction, 2001)'
_computing_data_collection       MAR345
_computing_data_reduction        'CrysAlisRED (OxfordDiffraction, 2001)'
_computing_molecular_graphics    'WINGX32 (Farrugia, 1999)'
_computing_publication_material  'Ciftab (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.70
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           x-ray
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22604
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+4.8993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3215
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203589h.txt
_cod_data_source_block           ditio
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2192.3(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204434