Synthesis, electronic properties and packing modes of conjugated systems based on 2,5-di(cyanovinyl)furan or thiophene and imino-perfluorophenyl moieties
Moussallem, Chady; Allain, Magali; Gohier, Frédéric; Frère, Pierre; New Journal of Chemistry 37 (2013) 409–; doi:10.1039/c2nj40745k

data_7052997
_publ_section_title
;
 Synthesis, electronic properties and packing modes of conjugated systems
 based on 2,5-di(cyanovinyl)furan or thiophene and imino-perfluorophenyl
 moieties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              409
_journal_paper_doi               10.1039/c2nj40745k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C24 H6 F10 N4 S1,C H2 Cl2'
_chemical_formula_sum            'C25 H8 Cl2 F10 N4 S'
_chemical_formula_weight         657.31
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-04T16:04:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.18(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.577(5)
_cell_length_b                   6.4458(9)
_cell_length_c                   12.9791(7)
_cell_measurement_reflns_used    10431
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.53
_cell_volume                     2811.2(6)
_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 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30979
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains disordered methylene chloride molecules which
were not modelled but the corresponding scattering contribution were
taken into account using SQUEEZE/PLATON procedure. The unit cell
contains 2 voids with disordered solvent and each hole of 338 A3
contains about 77 electrons which corresponds to approximately 2
methylene chloride molecules. The solvent composition (four methylene
chloride molecules per cell) was included in the calculation of the
empirical formula, formula weight, density, linear absorption
coefficient and F(000).
;
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+3.6854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2334
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40745k.txt
_cod_data_source_block           sad
_cod_database_code               7052997