#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100417.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100417 loop_ _publ_author_name 'Jurchescu, Oana D.' 'Meetsma, Auke' 'Palstra, Thomas T.M.' _publ_section_title ; Low Temperature Structure of Rubrene Single Crystals Grown by Vapour Transport ; _journal_coeditor_code BK5027 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 330 _journal_page_last 334 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C42 H28' _chemical_formula_sum 'C42 H28' _chemical_formula_weight 532.68 _chemical_name_systematic ' ?' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2bc 2' _symmetry_space_group_name_H-M 'C m c a' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.860(10) _cell_length_b 7.193(3) _cell_length_c 14.433(5) _cell_measurement_reflns_used 1924 _cell_measurement_temperature 293.0(10) _cell_measurement_theta_max 23.37 _cell_measurement_theta_min 2.82 _cell_volume 2788.5(18) _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_collection 'SMART, Bruker Version 5.624, 2001' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_molecular_graphics ; PLUTO (Meetsma, 2004) PLATON (Spek, 2003) ; _computing_publication_material 'PLATON (Spek, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution ; SHELXS-97 (Sheldrick, 1997) ; _diffrn_ambient_temperature 293.0(10) _diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type ; Bruker Smart Apex; CCD area detector ; _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0614 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10259 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001) ; _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 26.36 _diffrn_reflns_theta_min 3.03 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.9978 _exptl_absorpt_correction_T_min 0.9491 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.269 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1120 _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.147 _refine_diff_density_min -0.169 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 124 _refine_ls_number_reflns 1451 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0758 _refine_ls_R_factor_gt 0.0440 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ;calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1091 _refine_ls_wR_factor_ref 0.1227 _reflns_number_gt 938 _reflns_number_total 1451 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-Scan' changed to 'multi-scan' 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_database_code 2100417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,1/2+z 3 x,-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 x,1/2+y,1/2-z 7 -x,y,z 8 x,1/2-y,1/2+z 9 1/2+x,1/2+y,z 10 1/2-x,-y,1/2+z 11 1/2+x,1/2-y,-z 12 1/2-x,y,1/2-z 13 1/2-x,1/2-y,-z 14 1/2+x,y,1/2-z 15 1/2-x,1/2+y,z 16 1/2+x,-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0352(12) 0.0333(12) 0.0296(11) 0.0000 0.0000 -0.0037(9) C2 0.0370(9) 0.0335(8) 0.0301(8) 0.0014(7) 0.0015(6) -0.0007(6) C3 0.0428(9) 0.0339(8) 0.0255(8) 0.0042(7) -0.0001(6) -0.0018(6) C4 0.0467(11) 0.0419(9) 0.0386(9) 0.0070(8) 0.0032(8) 0.0046(8) C5 0.0620(12) 0.0373(10) 0.0432(10) 0.0084(8) 0.0022(8) 0.0094(8) C6 0.0369(9) 0.0400(9) 0.0337(8) 0.0032(7) 0.0004(7) 0.0054(7) C7 0.0420(10) 0.0451(10) 0.0531(11) 0.0040(9) 0.0070(8) 0.0034(9) C8 0.0397(11) 0.0683(14) 0.0789(15) 0.0072(10) 0.0104(10) 0.0130(11) C9 0.0391(12) 0.0929(17) 0.0763(16) -0.0026(12) -0.0072(11) 0.0209(14) C10 0.0589(14) 0.0874(16) 0.0515(12) -0.0082(12) -0.0154(10) 0.0006(11) C11 0.0484(11) 0.0611(12) 0.0403(9) 0.0032(9) -0.0019(8) -0.0030(9) loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy C C1 0.02705(7) 0.00000 0.00000 0.0327(7) Uani 1.000 C C2 0.05294(5) -0.1429(2) 0.04897(10) 0.0335(5) Uani 1.000 C C3 0.02658(5) -0.2928(2) 0.08756(10) 0.0341(5) Uani 1.000 C C4 0.05147(7) -0.4433(2) 0.13347(11) 0.0424(6) Uani 1.000 C C5 0.02589(7) -0.5831(2) 0.17451(12) 0.0475(6) Uani 1.000 C C6 0.10704(6) -0.1325(2) 0.07249(11) 0.0369(5) Uani 1.000 C C7 0.14252(6) -0.2440(2) 0.03033(13) 0.0467(6) Uani 1.000 C C8 0.19095(7) -0.2455(3) 0.06085(16) 0.0623(8) Uani 1.000 C C9 0.20534(8) -0.1351(3) 0.13354(16) 0.0694(9) Uani 1.000 C C10 0.17085(8) -0.0241(3) 0.17627(15) 0.0659(8) Uani 1.000 C C11 0.12213(7) -0.0226(3) 0.14638(12) 0.0499(6) Uani 1.000 H H4 0.0875(6) -0.441(2) 0.1339(10) 0.036(4) Uiso 1.000 H H5 0.0444(5) -0.680(2) 0.2050(12) 0.055(5) Uiso 1.000 H H7 0.1318(6) -0.324(2) -0.0213(12) 0.053(5) Uiso 1.000 H H8 0.2165(7) -0.321(3) 0.0286(14) 0.085(7) Uiso 1.000 H H9 0.2409(8) -0.133(2) 0.1504(12) 0.072(6) Uiso 1.000 H H10 0.1794(8) 0.060(3) 0.2267(16) 0.091(7) Uiso 1.000 H H11 0.0955(6) 0.055(2) 0.1763(12) 0.054(5) Uiso 1.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C2 . 3_555 121.72(15) no C1 C1 C2 5_555 . 119.14(9) no C1 C1 C2 5_555 3_555 119.14(9) no C1 C2 C3 . . 120.21(13) no C1 C2 C6 . . 123.37(13) no C3 C2 C6 . . 116.01(12) no C2 C3 C4 . . 121.83(13) no C2 C3 C3 . 7_555 120.26(13) no C3 C3 C4 7_555 . 117.78(13) no C3 C4 C5 . . 121.73(16) no C4 C5 C5 . 7_555 120.49(15) no C2 C6 C7 . . 122.68(14) no C2 C6 C11 . . 119.15(14) no C7 C6 C11 . . 117.78(16) no C6 C7 C8 . . 120.99(17) no C7 C8 C9 . . 120.52(19) no C8 C9 C10 . . 119.4(2) no C9 C10 C11 . . 120.4(2) no C6 C11 C10 . . 120.89(18) no C3 C4 H4 . . 117.1(9) no C5 C4 H4 . . 121.1(9) no C4 C5 H5 . . 118.4(8) no C5 C5 H5 7_555 . 121.1(8) no C6 C7 H7 . . 118.0(9) no C8 C7 H7 . . 121.0(9) no C7 C8 H8 . . 120.6(12) no C9 C8 H8 . . 118.8(12) no C8 C9 H9 . . 118.1(10) no C10 C9 H9 . . 122.4(10) no C9 C10 H10 . . 122.6(13) no C11 C10 H10 . . 116.9(13) no C6 C11 H11 . . 116.0(10) no C10 C11 H11 . . 123.1(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.4282(18) no C1 C2 3_555 1.4282(18) no C1 C1 5_555 1.453(3) no C2 C3 . 1.405(2) no C2 C6 . 1.494(2) no C3 C4 . 1.435(2) no C3 C3 7_555 1.428(2) no C4 C5 . 1.354(2) no C5 C5 7_555 1.391(3) no C6 C7 . 1.386(2) no C6 C11 . 1.388(3) no C7 C8 . 1.373(3) no C8 C9 . 1.371(3) no C9 C10 . 1.370(3) no C10 C11 . 1.378(3) no C4 H4 . 0.968(16) no C5 H5 . 0.963(15) no C7 H7 . 0.985(16) no C8 H8 . 0.99(2) no C9 H9 . 0.99(2) no C10 H10 . 0.97(2) no C11 H11 . 1.005(16) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag C2 C11 3.581(3) 3_555 no C4 C7 3.202(3) . no C4 C11 3.577(3) . no C6 C11 3.375(3) 3_555 no C6 C6 2.831(2) 3_555 no C6 C7 3.232(3) 3_555 no C7 C4 3.202(3) . no C7 C6 3.232(3) 3_555 no C7 C11 3.238(3) 3_555 no C11 C7 3.238(3) 3_555 no C11 C6 3.375(3) 3_555 no C11 C2 3.581(3) 3_555 no C11 C4 3.577(3) . no C4 H11 2.990(17) 6_545 no C4 H5 3.010(16) 6_555 no C5 H11 3.020(17) 6_545 no C6 H4 2.447(15) . no C7 H4 2.535(15) . no C8 H8 2.842(19) 13_545 no C9 H10 3.06(2) 6_545 no C11 H7 3.089(16) 3_555 no H4 C6 2.447(15) . no H4 C7 2.535(15) . no H5 H11 2.39(2) 1_545 no H5 C4 3.010(16) 6_545 no H7 C11 3.089(16) 3_555 no H8 C8 2.842(19) 13_545 no H8 H8 2.23(3) 13_545 no H10 C9 3.06(2) 6_555 no H11 H5 2.39(2) 1_565 no H11 C4 2.990(17) 6_555 no H11 C5 3.020(17) 6_555 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C2 C1 C2 C3 3_555 . . -172.81(12) no C2 C1 C2 C6 3_555 . . 14.96(17) no C1 C1 C2 C3 5_555 . . 7.19(15) no C1 C1 C2 C6 5_555 . . -165.04(10) no C1 C2 C3 C4 . . . 177.05(12) no C1 C2 C3 C3 . . 7_555 -7.3(2) no C6 C2 C3 C4 . . . -10.2(2) no C6 C2 C3 C3 . . 7_555 165.51(13) no C1 C2 C6 C7 . . . -109.70(17) no C1 C2 C6 C11 . . . 77.70(19) no C3 C2 C6 C7 . . . 77.77(19) no C3 C2 C6 C11 . . . -94.83(18) no C2 C3 C4 C5 . . . 176.76(15) no C3 C3 C4 C5 7_555 . . 1.0(2) no C2 C3 C3 C2 . 7_555 7_555 0.0(2) no C2 C3 C3 C4 . 7_555 7_555 -175.85(14) no C4 C3 C3 C2 . 7_555 7_555 175.85(14) no C4 C3 C3 C4 . 7_555 7_555 0.0(2) no C3 C4 C5 C5 . . 7_555 -1.0(2) no C4 C5 C5 C4 . 7_555 7_555 0.0(3) no C2 C6 C7 C8 . . . -172.64(16) no C11 C6 C7 C8 . . . 0.1(3) no C2 C6 C11 C10 . . . 173.27(17) no C7 C6 C11 C10 . . . 0.3(3) no C6 C7 C8 C9 . . . -0.5(3) no C7 C8 C9 C10 . . . 0.6(3) no C8 C9 C10 C11 . . . -0.2(3) no C9 C10 C11 C6 . . . -0.2(3) no