The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing, and Electronic Structure
Lapidus, Saul H.; Naik, Amit; Wixtrom, Alex; Massa, Nestor E.; Ta Phuoc, Vinh; del Campo, Leire; Lebègue, Sébastien; Ángyán, János G.; Abdel-Fattah, Tarek; Pagola, Silvina; Crystal Growth & Design 14 (2014) 91–; doi:10.1021/cg401203r

data_4510005
_publ_section_title
;
 The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in
 Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing,
 and Electronic Structure
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              91
_journal_paper_doi               10.1021/cg401203r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C6 Cl4 O2, C6 H4 S4'
_chemical_formula_structural     'C12 H4 Cl4 O2 S4'
_chemical_formula_sum            'C12 H4 Cl4 O2 S4'
_chemical_formula_weight         450.23
_chemical_name_common            ' tetrathiafulvalene chloranil'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.356(3)
_cell_angle_beta                 93.669(2)
_cell_angle_gamma                89.295(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7692(3)
_cell_length_b                   11.0465(3)
_cell_length_c                   6.6085(1)
_cell_measurement_temperature    298
_cell_volume                     769.19(3)
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  GSAS
_computing_structure_solution    ' PSSP and TOPAS academic'
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.699931
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             448
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_prep_pressure                101
_pd_prep_temperature             298
_pd_proc_ls_prof_wR_factor       0.0584
_refine_ls_goodness_of_fit_all   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     88
_refine_ls_number_restraints     90
_refine_ls_R_I_factor            0.0295
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.010
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg401203r_si_003.cif
_cod_data_source_block           TTF-CA_black_polymorph_RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4510005