#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:46:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202469
loop_
_publ_author_name
'Pilar García'
'Slimane Dahaoui'
'Claudine Katan'
'Mohamed Souhassou'
'Claude Lecomte'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65672(7) 0.09524(10) 0.58469(6) 0.01398(7) Uani 1 1 d . . .
C2 C 0.50286(7) 0.21323(10) 0.59332(6) 0.01329(7) Uani 1 1 d . . .
C3 C 0.34614(7) 0.09901(10) 0.50564(6) 0.01389(7) Uani 1 1 d . . .
O1 O 0.50504(7) 0.39682(9) 0.66511(6) 0.01979(8) Uani 1 1 d . . .
Cl1 Cl 0.83237(2) 0.22373(4) 0.69348(2) 0.02247(4) Uani 1 1 d . . .
Cl2 Cl 0.17439(2) 0.22986(4) 0.52709(2) 0.02271(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.01473(16) 0.01472(17) 0.01195(14) -0.00075(13) 0.00273(12) -0.00222(14)
C2 0.01760(17) 0.01153(16) 0.01074(14) -0.00040(12) 0.00390(12) -0.00083(13)
C3 0.01484(16) 0.01440(17) 0.01252(14) 0.00031(13) 0.00392(12) 0.00109(14)
O1 0.0304(2) 0.01386(16) 0.01593(15) -0.00445(13) 0.00778(15) -0.00109(16)
Cl1 0.01877(6) 0.02649(8) 0.01981(6) -0.00280(5) 0.00136(5) -0.00855(5)
Cl2 0.01881(6) 0.02601(8) 0.02420(7) 0.00149(6) 0.00739(5) 0.00739(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 121.26(5) 3_656 . ?
C3 C1 Cl1 122.98(5) 3_656 . ?
C2 C1 Cl1 115.75(4) . . ?
O1 C2 C3 121.31(6) . . ?
O1 C2 C1 121.40(5) . . ?
C3 C2 C1 117.27(5) . . ?
C1 C3 C2 121.38(5) 3_656 . ?
C1 C3 Cl2 122.82(5) 3_656 . ?
C2 C3 Cl2 115.81(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.3525(8) 3_656 ?
C1 C2 1.5005(8) . ?
C1 Cl1 1.7074(6) . ?
C2 O1 1.2145(7) . ?
C2 C3 1.4989(8) . ?
C3 C1 1.3525(8) 3_656 ?
C3 Cl2 1.7055(6) . ?
