#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100605.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_2100605 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M P2(1)/a 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 _symmetry_cell_setting Monoclinic _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 124.027(16) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.8523(11) _cell_length_b 5.8106(9) _cell_length_c 8.474(2) _cell_measurement_reflns_used 262 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.16 _cell_measurement_theta_min 4.51 _cell_volume 320.44(12) _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 0.419 _diffrn_measured_fraction_theta_max 0.419 _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 0.0820 _diffrn_reflns_av_sigmaI/netI 0.0504 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1037 _diffrn_reflns_theta_full 25.91 _diffrn_reflns_theta_max 25.91 _diffrn_reflns_theta_min 3.130 _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.52 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'based on symmetry-related measuraments' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.328 _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 0.233 _refine_diff_density_min -0.233 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 262 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.167 _refine_ls_R_factor_all 0.1326 _refine_ls_R_factor_gt 0.0963 _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^)+(0.0491P)^2^+1.1621P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1835 _refine_ls_wR_factor_ref 0.2013 _reflns_number_gt 188 _reflns_number_total 262 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bs5035.cif 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_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_ _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 0.0851(7) 0.0201(7) 0.3345(6) 0.041(2) Uiso d G 1 H H1 0.1290 0.0619 0.4577 0.050 Uiso calc R 1 C C2 0.1148(6) 0.1681(5) 0.2252(6) 0.0285(18) Uiso d G 1 H H2 0.1793 0.3088 0.2753 0.034 Uiso calc R 1 C C3 0.0473(6) 0.1072(5) 0.0358(6) 0.0260(17) Uiso d GD 1 C C4 0.0751(8) 0.2569(7) -0.0808(8) 0.0266(17) Uiso d G 1 H H4 0.1377 0.3991 -0.0333 0.032 Uiso calc R 1 C C5 -0.0116(9) -0.1953(7) 0.2610(7) 0.035(2) Uiso d GD 1 H H5 -0.0317 -0.2944 0.3353 0.042 Uiso calc R 1 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 . 1.4247 C2 H2 . 0.9300 C3 C3 3 1.403(6) C3 C4 . 1.4225 C4 C5 3 1.362(11) C4 H4 . 0.9300 C5 C4 3 1.362(8) C5 H5 . 0.9300 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(3) C3 C3 C2 3 118.8(3) C4 C3 C2 . 121.7 C5 C4 C3 3 121.0(4) C5 C4 H4 3 119.5 C3 C4 H4 . 119.5 C4 C5 C1 3 119.7(2) C4 C5 H5 3 120.1 C1 C5 H5 . 120.1 _cod_database_code 2100605