#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100603.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_2100603 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 'C10 H8' _chemical_formula_sum 'C10 H8' _chemical_formula_weight 128.16 _chemical_name_common naphthalene _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 atomic coordinates' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 123.59(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.0348(15) _cell_length_b 5.8899(8) _cell_length_c 8.565(3) _cell_measurement_reflns_used 289 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.72 _cell_measurement_theta_min 4.45 _cell_volume 337.65(16) _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 0.323 _diffrn_measured_fraction_theta_max 0.323 _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 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1115 _diffrn_reflns_theta_full 25.80 _diffrn_reflns_theta_max 25.796 _diffrn_reflns_theta_min 3.043 _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'based on symmetry-related measuraments' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 136 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.112 _refine_diff_density_min -0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.225 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 208 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.220 _refine_ls_R_factor_all 0.0999 _refine_ls_R_factor_gt 0.0707 _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^)+(0.0688P)^2^+0.3068P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1578 _refine_ls_wR_factor_ref 0.1807 _reflns_number_gt 141 _reflns_number_total 208 _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 2100603 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 0.0868(7) 0.0188(6) 0.3316(9) 0.0560(19) Uiso d G 1 H H1 0.1314 0.0596 0.4537 0.067 Uiso calc R 1 C C2 0.1158(6) 0.1641(5) 0.2229(9) 0.0417(16) Uiso d G 1 H H2 0.1805 0.3020 0.2723 0.050 Uiso calc R 1 C C3 0.0474(7) 0.1048(5) 0.0353(9) 0.0324(14) Uiso d GD 1 C C4 0.0746(8) 0.2518(7) -0.0807(10) 0.0350(15) Uiso d G 1 H H4 0.1374 0.3911 -0.0337 0.042 Uiso calc R 1 C C5 -0.0102(9) -0.1921(6) 0.2591(11) 0.0466(19) Uiso d GD 1 H H5 -0.0299 -0.2895 0.3330 0.056 Uiso calc R 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 C2 C1 C5 . 120.5 C2 C1 H1 . 119.7 C5 C1 H1 . 119.7 C1 C2 C3 . 120.4 C1 C2 H2 . 119.8 C3 C2 H2 . 119.8 C3 C3 C4 3 119.5(5) C3 C3 C2 3 118.8(5) C4 C3 C2 . 121.7 C5 C4 C3 3 121.1(5) C5 C4 H4 3 119.4 C3 C4 H4 . 119.4 C4 C5 C1 3 119.6(2) C4 C5 H5 3 120.2 C1 C5 H5 . 120.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.3757 C1 C5 . 1.4146 C1 H1 . 0.9300 C2 C3 . 1.4248 C2 H2 . 0.9300 C3 C3 3 1.400(7) C3 C4 . 1.4224 C4 C5 3 1.361(14) C4 H4 . 0.9300 C5 C4 3 1.361(14) C5 H5 . 0.9300