#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100608.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_2100608 loop_ _publ_author_name 'F. P. A. Fabbiani' 'D. R. Allan' 'S. Parsons' 'C. R. Pulham' _publ_contact_author_email F.P.A.Fabbiani@ed.ac.uk _publ_contact_author_name 'Francesca P. A. Fabbiani' _publ_section_title ; Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene ; _journal_coeditor_code BS5035 _journal_date_accepted 2006-07-11 _journal_date_recd_electronic 2006-04-30 _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 826 _journal_page_last 842 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C16 H10' _chemical_formula_sum 'C16 H10' _chemical_formula_weight 202.24 _chemical_name_common pyrene _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'known coordinates' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 102.606(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.309(4) _cell_length_b 3.8375(5) _cell_length_c 8.3341(16) _cell_measurement_reflns_used 209 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 23.15 _cell_measurement_theta_min 3.28 _cell_volume 477.81(18) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL, XCIF' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.344 _diffrn_measured_fraction_theta_max 0.344 _diffrn_measurement_device_type 'Bruker SMART' _diffrn_measurement_method 'omega scans' _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 0.0678 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 671 _diffrn_reflns_theta_full 20.80 _diffrn_reflns_theta_max 20.801 _diffrn_reflns_theta_min 3.276 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.30 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'based on symmetry-related measuraments' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 212 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.278 _refine_diff_density_min -0.324 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 8 _refine_ls_number_reflns 172 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.2227 _refine_ls_R_factor_gt 0.1336 _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^)+(0.1514P)^2^+6.3887P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3232 _refine_ls_wR_factor_ref 0.4006 _reflns_number_gt 80 _reflns_number_total 172 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bs5035.cif _[local]_cod_cif_authors_sg_H-M P2(1)/a _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_database_code 2100608 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy C C1 0.6548(6) 0.035(3) 0.8780(7) 0.048(4) Uiso d G 1 H H1 0.6956 0.0467 0.9784 0.058 Uiso calc R 1 C C2 0.6786(4) 0.163(3) 0.7380(8) 0.048(4) Uiso d G 1 H H2 0.7349 0.2615 0.7456 0.058 Uiso calc R 1 C C3 0.6186(4) 0.146(2) 0.5850(6) 0.048(4) Uiso d G 1 C C4 0.6405(5) 0.272(4) 0.4364(8) 0.048(4) Uiso d GD 1 H H4 0.6975 0.3602 0.4399 0.058 Uiso calc R 1 C C12 0.4192(6) -0.266(4) 0.7067(8) 0.048(4) Uiso d GD 1 H H12 0.4028 -0.3531 0.7999 0.058 Uiso calc R 1 C C13 0.5082(5) -0.127(2) 0.7214(6) 0.048(4) Uiso d GD 1 C C14 0.5712(6) -0.109(2) 0.8703(5) 0.048(4) Uiso d G 1 H H14 0.5567 -0.1948 0.9656 0.058 Uiso calc R 1 C C15 0.5324(4) -0.001(2) 0.5761(5) 0.048(4) Uiso d GD 1 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' H H 0.0000 0.0000 '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 C14 C1 C2 . . 120.9 C14 C1 H1 . . 119.6 C2 C1 H1 . . 119.6 C1 C2 C3 . . 120.6 C1 C2 H2 . . 119.7 C3 C2 H2 . . 119.7 C2 C3 C15 . . 118.9 C2 C3 C4 . . 122.6 C15 C3 C4 . . 118.5 C12 C4 C3 3_656 . 121.4(5) C12 C4 H4 3_656 . 119.3 C3 C4 H4 . . 119.3 C4 C12 C13 3_656 . 122.2(5) C4 C12 H12 3_656 . 118.9 C13 C12 H12 . . 118.9 C14 C13 C15 . . 118.7 C14 C13 C12 . . 123.4 C15 C13 C12 . . 117.9 C1 C14 C13 . . 120.9 C1 C14 H14 . . 119.6 C13 C14 H14 . . 119.6 C3 C15 C13 . . 120.0 C3 C15 C15 . 3_656 120.0(5) C13 C15 C15 . 3_656 119.7(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C14 . 1.3831 C1 C2 . 1.3857 C1 H1 . 0.9300 C2 C3 . 1.4006 C2 H2 . 0.9300 C3 C15 . 1.4220 C3 C4 . 1.4355 C4 C12 3_656 1.334(13) C4 H4 . 0.9300 C12 C4 3_656 1.334(15) C12 C13 . 1.4428 C12 H12 . 0.9300 C13 C14 . 1.3976 C13 C15 . 1.4263 C14 H14 . 0.9300 C15 C15 3_656 1.430(8)