Structure and transport properties of the charge transfer salt Coronene-TCNQ
X.Chi; C. Besnard; V. K. Thorsmolle; V. Y. Butko; A. P. Ramirez; Chemistry of Materials  (2004) –; doi:10.1021/cm049187+

data_4000495
_publ_section_title
;
Structure and transport properties of the charge transfer salt Coronene-TCNQ
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049187+
_journal_year                    2004
_chemical_absolute_configuration .
_chemical_formula_moiety         'C36 H16 N4'
_chemical_formula_sum            'C36 H16 N4'
_chemical_formula_weight         504.55
_chemical_name_systematic        'C24H12 + C12H4N4'
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9241(4)
_cell_length_b                   7.1691(5)
_cell_length_c                   15.8491(10)
_cell_measurement_temperature    100
_cell_volume                     1189.52(12)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           ' synchrotron'
_diffrn_radiation_wavelength     0.90200
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        30.076
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         3.590
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       platelet
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_ref   0.8710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000238
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
 Method = SHELXL 97 (Sheldrick, 1997)
 W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
 P(i) are:
 0.603E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0926
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0926
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1362
_reflns_number_total             1696
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.48
_oxford_diffrn_Wilson_scale      2.54
_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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4000495