1,1-Bis(3',4,4'-trimethyltetrathiafulvalen-3-yl)ethanol Ethanol Hemisolvate; a New Bifunctional π-Donor Molecule
Dolbecq, A.; Fourmigué, M.; Batail, P.; Acta Crystallographica Section C 52 (1996) 1543–1545; doi:10.1107/S0108270196000509

data_2004935
_publ_contact_author
;
      Patrick Batail
      Institut des Mat\'eriaux de Nantes
      UMR 110
      CNRS
      Universit\'e de Nantes
      2 rue de la Houssini\`ere
      44072 Nantes CEDEX 03
      France
;
_publ_section_title
;
 1,1-Bis(3',4,4'-trimethyltetrathiafulvalen-3-yl)ethanol Ethanol
 Hemisolvate; a New Bifunctional \p-Donor Molecule
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1545
_journal_paper_doi               10.1107/S0108270196000509
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C21 H25 O1.5 S8'
_chemical_formula_iupac          'C20 H22 O1 S8, 0.5C2 H6 O1'
_chemical_formula_moiety         'C20 H22 O1 S8, 0.5(C2 H6 O1)'
_chemical_formula_sum            'C21 H25 O1.5 S8'
_chemical_formula_weight         557.91
_chemical_melting_point          484.6(5)
_chemical_name_common            (Me~3~TTF)~2~C(OH)Me
_chemical_name_systematic
'[1,1'-bis(3',4,4'-trimethyl-tetrathiafulvalen-3-yl)] hemi-ethanol solvate'
_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_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                95.770(10)
_cell_angle_beta                 99.33(2)
_cell_angle_gamma                104.28(2)
_cell_formula_units_Z            2
_cell_length_a                   7.802(3)
_cell_length_b                   12.138(2)
_cell_length_c                   14.748(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      8.2
_cell_volume                     1321.1(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'xtal_DIFDAT_SORTRF_ADDREF (Hall, Flack & Stewart, 1994)'
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal_GENEV_GENSIN_GENTAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  .025
_diffrn_reflns_av_sigmaI/netI    .077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5021
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        '< 1.5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             581.96
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         '1.096 (at 0.64 \%A from C21)'
_refine_diff_density_min         -.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.527
_refine_ls_goodness_of_fit_obs   1.373
_refine_ls_hydrogen_treatment    'H atom parameters not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         '2.0 [on x(O2), see text]'
_refine_ls_shift/esd_mean        .167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .081
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          2803
_reflns_number_total             4648
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            ab1303.cif
_cod_data_source_block           dim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '211-212\%C' was changed to
'484.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1321.0(10)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2004935