#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:30:04 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301811 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000495.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_4000495 loop_ _publ_author_name X.Chi 'C. Besnard' 'V. K. Thorsmolle' 'V. Y. Butko' 'A. P. Ramirez' _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 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens C1 C 0.61440(14) 0.2023(2) 0.22749(9) 0.0149 1.0000 Uani . . . . . . C2 C 0.66745(13) 0.1199(2) 0.16426(9) 0.0120 1.0000 Uani . . . . . . C3 C 0.80195(14) 0.0980(2) 0.17904(9) 0.0145 1.0000 Uani . . . . . . C4 C 0.85072(13) 0.0246(2) 0.11575(10) 0.0147 1.0000 Uani . . . . . . C5 C 0.76985(13) -0.0340(2) 0.03240(9) 0.0122 1.0000 Uani . . . . . . C6 C 0.81760(14) -0.1099(2) -0.03506(10) 0.0149 1.0000 Uani . . . . . . C7 C 0.73774(14) -0.1666(2) -0.11437(10) 0.0147 1.0000 Uani . . . . . . C8 C 0.39812(13) 0.1520(2) 0.13214(9) 0.0117 1.0000 Uani . . . . . . C9 C 0.48436(14) 0.2184(2) 0.21229(9) 0.0141 1.0000 Uani . . . . . . C10 C 0.58406(13) 0.0588(2) 0.08252(9) 0.0100 1.0000 Uani . . . . . . C11 C 0.63496(12) -0.0158(2) 0.01610(9) 0.0096 1.0000 Uani . . . . . . C12 C 0.44841(13) 0.0757(2) 0.06654(9) 0.0102 1.0000 Uani . . . . . . C20 C 0.83404(13) 0.4118(2) -0.01388(10) 0.0124 1.0000 Uani . . . . . . C21 C 0.84295(13) 0.5360(2) 0.13299(10) 0.0135 1.0000 Uani . . . . . . C23 C 0.63570(12) 0.4904(2) 0.02339(9) 0.0092 1.0000 Uani . . . . . . C24 C 0.55843(14) 0.4314(2) -0.06247(9) 0.0105 1.0000 Uani . . . . . . C25 C 0.42902(13) 0.4405(2) -0.08462(9) 0.0099 1.0000 Uani . . . . . . N1 N 0.88399(12) 0.3566(2) -0.06417(8) 0.0205 1.0000 Uani . . . . . . N2 N 0.89600(11) 0.5829(2) 0.20368(8) 0.0213 1.0000 Uani . . . . . . H11 H 0.6733 0.2494 0.2842 0.0165 1.0000 Uiso . . . . . . H31 H 0.8621 0.1378 0.2368 0.0156 1.0000 Uiso . . . . . . H41 H 0.9453 0.0116 0.1284 0.0172 1.0000 Uiso . . . . . . H61 H 0.9121 -0.1217 -0.0244 0.0169 1.0000 Uiso . . . . . . H71 H 0.7754 -0.2187 -0.1600 0.0204 1.0000 Uiso . . . . . . H91 H 0.4500 0.2763 0.2582 0.0166 1.0000 Uiso . . . . . . H241 H 0.6012 0.3812 -0.1060 0.0123 1.0000 Uiso . . . . . . H251 H 0.3777 0.3994 -0.1447 0.0104 1.0000 Uiso . . . . . . C22 C 0.76811(13) 0.4799(2) 0.04643(9) 0.0110 1.0000 Uani . . . . . . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139147904