Synthesis and charge-transfer complexes of a new donor molecule, TP-EDOT
Yamochi, Hideki; Hagiwara, Jun; Soeda, Masaya; Saito, Gunzi; Journal of Materials Chemistry 16 (2006) 550–; doi:10.1039/b511512d

data_7203110
_publ_section_title
;
 Synthesis and charge-transfer complexes of a new donor molecule,
 TP-EDOT
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              550
_journal_paper_doi               10.1039/b511512d
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C20 H16 O4 S6 P1 F6'
_chemical_formula_sum            'C20 H16 F6 O4 P S6'
_chemical_formula_weight         657.70
_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_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 103.96(3)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   16.029(3)
_cell_length_b                   23.026(4)
_cell_length_c                   7.003(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2508.4(16)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science M03XHF22'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
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_diffrn_orient_matrix_UB_12      -0.03956
_diffrn_orient_matrix_UB_13      -0.01794
_diffrn_orient_matrix_UB_21      0.05853
_diffrn_orient_matrix_UB_22      -0.01790
_diffrn_orient_matrix_UB_23      0.03682
_diffrn_orient_matrix_UB_31      -0.00246
_diffrn_orient_matrix_UB_32      -0.00036
_diffrn_orient_matrix_UB_33      0.14133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3291
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.872
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1913
_refine_ls_R_factor_obs          0.052
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_refine_ls_structure_factor_coef F
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_reflns_number_total             2558
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            b511512d.txt
_cod_data_source_block           soe4-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2508(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H16 F6 O4 P1 S6'
_cod_database_code               7203110