#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100604.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_2100604 loop_ _publ_author_name 'Fabbiani, Francesca P. A.' 'Allan, David R.' 'Parsons, Simon' 'Pulham, Colin R.' _publ_section_title ; Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene ; _journal_coeditor_code BS5035 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 826 _journal_page_last 842 _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 direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 123.677(16) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.9948(12) _cell_length_b 5.8726(8) _cell_length_c 8.542(2) _cell_measurement_reflns_used 317 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 22.92 _cell_measurement_theta_min 4.46 _cell_volume 333.74(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 0.441 _diffrn_measured_fraction_theta_max 0.441 _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 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0343 _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 1119 _diffrn_reflns_theta_full 25.96 _diffrn_reflns_theta_max 25.962 _diffrn_reflns_theta_min 3.062 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.54 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'based on symmetry-related measuraments' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.275 _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 0.194 _refine_diff_density_min -0.198 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 286 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0919 _refine_ls_R_factor_gt 0.0624 _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^)+(0.0995P)^2^+0.3427P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1754 _refine_ls_wR_factor_ref 0.1970 _reflns_number_gt 199 _reflns_number_total 286 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bs5035.cif _[local]_cod_data_source_block naphthalene_0.6_GPa _[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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2100604 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 0.0862(5) 0.0189(5) 0.3319(4) 0.0513(16) Uiso d G 1 H H1 0.1303 0.0597 0.4543 0.062 Uiso calc R 1 C C2 0.1154(5) 0.1652(4) 0.2234(4) 0.0391(14) Uiso d G 1 H H2 0.1798 0.3038 0.2731 0.047 Uiso calc R 1 C C3 0.0476(4) 0.1059(3) 0.0353(4) 0.0326(12) Uiso d GD 1 C C4 0.0750(5) 0.2539(4) -0.0805(5) 0.0352(13) Uiso d G 1 H H4 0.1379 0.3938 -0.0336 0.042 Uiso calc R 1 C C5 -0.0104(6) -0.1931(5) 0.2590(4) 0.0460(16) Uiso d GD 1 H H5 -0.0296 -0.2909 0.3333 0.055 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 3 119.8(2) C3 C3 C2 3 118.5(2) C4 C3 C2 . 121.7 C5 C4 C3 3 120.7(3) C5 C4 H4 3 119.7 C3 C4 H4 . 119.7 C4 C5 C1 3 120.09(17) C4 C5 H5 3 120.0 C1 C5 H5 . 120.0 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 1.408(4) C3 C4 . 1.4224 C4 C5 3 1.358(7) C4 H4 . 0.9300 C5 C4 3 1.358(6) C5 H5 . 0.9300