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_7202467
_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_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yabc'
_space_group_name_H-M_alt        'P 1 n 1 (a,b+1/4,c)'
_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                 98.511(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1999(10)
_cell_length_b                   7.5556(9)
_cell_length_c                   14.4798(10)
_cell_measurement_reflns_used    15990
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      55.47
_cell_measurement_theta_min      2.70
_cell_volume                     779.02(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction)'
_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      15(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur-Oxford Diffraction'
_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    0.0530
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15990
_diffrn_reflns_theta_full        55.47
_diffrn_reflns_theta_max         55.47
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'de Titta, 1985'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.919
_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         0.137
_refine_diff_density_min         -0.20
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.75
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.10
_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          0.0138
_refine_ls_wR_factor_ref         0.0201
_reflns_number_gt                11646
_reflns_number_total             15990
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b606642a.txt
_cod_data_source_block           ttf-ca-15k-molly
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08

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_sg_symbol_H-M      'P n '
_cod_database_code               7202467