Synthesis and Characterization of the Electronic and Electrochemical Properties of Thienylenevinylene Oligomers with Multinanometer Dimensions
Isabelle Jestin; Pierre Frère; Nicolas Mercier; Eric Levillain; Didier Stievenard; Jean Roncali; Journal of the American Chemical Society 120 (1998) 8150–8158; doi:10.1021/ja980603z

data_4116805
_publ_contact_author_email       Nicolas.Mercier@sciences.univ-angers.fr
_publ_section_title
;
 Synthesis and Characterization of the Electronic and Electrochemical
 Properties of Thienylenevinylene Oligomers with Multinanometer Dimensions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8150
_journal_page_last               8158
_journal_paper_doi               10.1021/ja980603z
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         C72H112O2S4
_chemical_formula_sum            'C72 H112 O2 S4'
_chemical_formula_weight         1137.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1-07-97
_cell_angle_alpha                84.25(3)
_cell_angle_beta                 80.23(3)
_cell_angle_gamma                87.49(3)
_cell_formula_units_Z            1
_cell_length_a                   9.094(3)
_cell_length_b                   14.007(5)
_cell_length_c                   14.302(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      9.9
_cell_volume                     1785.7(12)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6539
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details ' ?'
_refine_ls_goodness_of_fit_all   2.055
_refine_ls_goodness_of_fit_obs   1.858
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          3538
_reflns_number_total             6263
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ja980603z.cif
_cod_data_source_block           (NoName)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1785(1)
_cod_original_formula_sum        C72H112O2S4
_cod_database_code               4116805