#------------------------------------------------------------------------------ #$Date: 2008-03-30 13:21:05 +0300 (Sun, 30 Mar 2008) $ #$Revision: 321 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100606.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_2100606 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 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M P2(1)/a _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 124.55(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.6778(17) _cell_length_b 5.7210(10) _cell_length_c 8.395(3) _cell_measurement_reflns_used 207 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.02 _cell_measurement_theta_min 4.58 _cell_volume 303.71(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, PLATON' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.434 _diffrn_measured_fraction_theta_max 0.434 _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 0.0778 _diffrn_reflns_av_sigmaI/netI 0.0642 _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 803 _diffrn_reflns_theta_full 26.20 _diffrn_reflns_theta_max 26.203 _diffrn_reflns_theta_min 3.221 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.50 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'based on symmetry-related measuraments' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.401 _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 0.336 _refine_diff_density_min -0.363 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 264 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.135 _refine_ls_R_factor_all 0.1573 _refine_ls_R_factor_gt 0.1204 _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2932 _refine_ls_wR_factor_ref 0.3256 _reflns_number_gt 153 _reflns_number_total 264 _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 0.0842(9) 0.0203(7) 0.3373(7) 0.037(3) Uiso d G 1 H H1 0.1272 0.0630 0.4615 0.044 Uiso calc R 1 C C2 0.1147(8) 0.1718(6) 0.2280(7) 0.030(2) Uiso d G 1 H H2 0.1790 0.3157 0.2791 0.035 Uiso calc R 1 C C3 0.0486(7) 0.1098(6) 0.0371(7) 0.025(2) Uiso d GD 1 C C4 0.0773(10) 0.2630(8) -0.0797(9) 0.023(2) Uiso d G 1 H H4 0.1412 0.4077 -0.0311 0.028 Uiso calc R 1 C C5 -0.0121(11) -0.1998(7) 0.2623(9) 0.033(2) Uiso d GD 1 H H5 -0.0310 -0.3016 0.3377 0.040 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 . 1.4145 C1 H1 . 0.9300 C2 C3 . 1.4248 C2 H2 . 0.9300 C3 C3 3 1.412(7) C3 C4 . 1.4225 C4 C5 3 1.364(12) C4 H4 . 0.9300 C5 C4 3 1.364(11) 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 3 119.6(4) C3 C3 C2 3 118.7(4) C4 C3 C2 . 121.7 C5 C4 C3 3 120.6(6) C5 C4 H4 3 119.7 C3 C4 H4 . 119.7 C4 C5 C1 3 120.2(3) C4 C5 H5 3 119.9 C1 C5 H5 . 119.9