On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte; Faraday Discussions 135 (2007) 217–; doi:10.1039/b606642a

data_7202466
_publ_section_title
;
 On the accurate estimation of intermolecular interactions and charge
 transfer: the case of TTF-CA
;
_journal_name_full               'Faraday Discussions'
_journal_page_first              217
_journal_paper_doi               10.1039/b606642a
_journal_volume                  135
_journal_year                    2007
_chemical_formula_moiety         'C6 H4 S4, C6 Cl4 O2'
_chemical_formula_sum            'C12 H4 Cl4 O2 S4'
_chemical_formula_weight         450.19
_chemical_name_common            Tetrathiafulvalene-p-chloranil
_chemical_name_systematic
;
Tetrathiafulvalene-p-chloranil
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2297(5)
_cell_length_b                   7.5933(5)
_cell_length_c                   14.4980(9)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      2.85
_cell_volume                     785.77(11)
_computing_cell_refinement       'DENZO (Z. Otwinowski)'
_computing_data_collection       'DENZO (Z. Otwinowski)'
_computing_data_reduction        'DENZO (Z. Otwinowski)'
_computing_molecular_graphics    'ORTEP (L. Farrugia, 1997) '
_computing_publication_material  'WingX (L. Farrugia, 1999)'
_computing_structure_refinement  'MOLLY (Hansen and Coppens,1978)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Enraf-Nonius difractometer'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        53.92
_diffrn_reflns_theta_max         53.92
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'de Titta, 1985'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0631(8)
_refine_ls_extinction_expression
'P.J. Becker and P. Coppens, Acta Cryst. A,30,129 (1974) '
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_ref   0.87
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.80
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/sig^2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0187
_refine_ls_wR_factor_ref         0.0257
_reflns_number_gt                6270
_reflns_number_total             9237
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b606642a.txt
_cod_data_source_block           ttf-ca-105k-molly
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        785.78(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7202466