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_7202469
_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 Cl4 O2'
_chemical_formula_sum            'C6 Cl4 O2'
_chemical_formula_weight         245.86
_chemical_name_common            chloranil
_chemical_name_systematic
;
chloranil
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 105.952(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.5745(8)
_cell_length_b                   5.6898(5)
_cell_length_c                   8.7004(8)
_cell_measurement_reflns_used    4959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.48
_cell_measurement_theta_min      4.33
_cell_volume                     408.12(7)
_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 (Farrugia, 1997'
_computing_publication_material  'WingX (Farrugia, 1999)'
_computing_structure_refinement  'MOLLY (Hansen and Coppens, 1978)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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    0.0338
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5445
_diffrn_reflns_theta_full        56.48
_diffrn_reflns_theta_max         56.48
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'de Titta, 1985'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.77
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.617
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.05
_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          0.0137
_refine_ls_wR_factor_ref         0.0162
_reflns_number_gt                2695
_reflns_number_total             5445
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b606642a.txt
_cod_data_source_block           ca
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202469