#------------------------------------------------------------------------------ #$Date: 2025-08-21 21:04:39 +0100 (Thu, 21 Aug 2025) $ #$Revision: 301851 $ #$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051321.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7051321 loop_ _publ_author_name 'Wilson, Chick C.' 'Nowell, Harriott' _publ_section_title ; Methyl group librations in sterically hindered dimethylnaphthalene molecules: neutron diffraction studies of 1,8-dimethylnaphthalene between 50 and 200 K ; _journal_issue 12 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1063 _journal_paper_doi 10.1039/b004123h _journal_volume 24 _journal_year 2000 _chemical_formula_sum 'C12 H12' _chemical_formula_weight 156.2 _chemical_name_common 1,8-dimethylnaphthalene _chemical_name_systematic ; 1,8-dimethylnaphthalene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 124.43(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.646(2) _cell_length_b 6.904(2) _cell_length_c 16.131(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 50(1) _cell_volume 886.1(4) _computing_molecular_graphics ' ORTEP (Johnson, 1994)' _computing_structure_refinement ' SHELXL-93 (Sheldrick, 1993)' _diffrn_ambient_temperature 50(1) _diffrn_measurement_device SXD _diffrn_measurement_method 'time-of-flight LAUE diffraction' _diffrn_radiation_monochromator none _diffrn_radiation_probe neutron _diffrn_radiation_source 'ISIS spallation source' _diffrn_radiation_type neutron _diffrn_radiation_wavelength 0.5-5.0 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_av_sigmaI/netI 0.0632 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 2550 _exptl_absorpt_coefficient_mu '2.080, at 1 Angstrom' _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.41 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; The linear absorption coefficient is wavelength dependent and it is calculated as: mu = 1.08 + 1.00 * lambda [cm^-1] ; _exptl_crystal_colour 'pale yellow ' _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'thick plate' _exptl_crystal_F_000 13.97 _exptl_crystal_size_max 2.5 _exptl_crystal_size_mid 2.5 _exptl_crystal_size_min 1.0 _refine_diff_density_max 0.137 _refine_diff_density_min -0.162 _refine_diff_density_rms 0.030 _refine_ls_extinction_coef 0.130 _refine_ls_extinction_method 'Becker-Coppens Lorentzian model' _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 1033 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0743 _refine_ls_R_factor_gt 0.0743 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1823 _refine_ls_wR_factor_ref 0.1823 _reflns_number_gt 1032 _reflns_number_total 1033 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b004123h.txt _cod_data_source_block 18dmn50K _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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M P21/c _cod_database_code 7051321 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2479(5) -0.0636(6) 0.4617(4) 0.0133(8) Uani 1 d . . . C2 C 0.1653(6) 0.0595(7) 0.4889(4) 0.0193(10) Uani 1 d . . . C3 C 0.0872(6) 0.2312(8) 0.4373(4) 0.0210(11) Uani 1 d . . . C4 C 0.0946(6) 0.2855(7) 0.3582(4) 0.0185(10) Uani 1 d . . . C10 C 0.1810(5) 0.1685(6) 0.3287(4) 0.0131(9) Uani 1 d . . . C9 C 0.2604(5) -0.0099(6) 0.3803(3) 0.0107(8) Uani 1 d . . . C8 C 0.3432(5) -0.1221(7) 0.3448(4) 0.0153(9) Uani 1 d . . . C7 C 0.3456(6) -0.0519(8) 0.2650(4) 0.0212(10) Uani 1 d . . . C6 C 0.2686(6) 0.1221(8) 0.2156(4) 0.0252(11) Uani 1 d . . . C5 C 0.1865(6) 0.2330(7) 0.2464(4) 0.0200(11) Uani 1 d . . . C11 C 0.3224(7) -0.2451(7) 0.5254(5) 0.0227(11) Uani 1 d . . . C12 C 0.4291(6) -0.3144(7) 0.3877(5) 0.0228(11) Uani 1 d . . . H2 H 0.1592(18) 0.0152(19) 0.5520(12) 0.047(3) Uani 1 d . . . H3 H 0.0210(16) 0.322(2) 0.4617(13) 0.049(4) Uani 1 d . . . H4 H 0.0355(13) 0.4197(16) 0.3179(10) 0.038(3) Uani 1 d . . . H5 H 0.1208(15) 0.3654(18) 0.2078(10) 0.040(3) Uani 1 d . . . H6 H 0.272(2) 0.172(2) 0.1526(13) 0.057(4) Uani 1 d . . . H7 H 0.4097(16) -0.1346(19) 0.2388(10) 0.040(3) Uani 1 d . . . H111 H 0.4587(15) -0.2549(19) 0.5650(12) 0.047(3) Uani 1 d . . . H112 H 0.2673(16) -0.3733(16) 0.4816(11) 0.046(3) Uani 1 d . . . H113 H 0.299(2) -0.242(2) 0.5842(14) 0.059(4) Uani 1 d . . . H121 H 0.5368(14) -0.3018(18) 0.4662(11) 0.044(3) Uani 1 d . . . H122 H 0.3433(17) -0.4232(16) 0.3828(13) 0.048(3) Uani 1 d . . . H123 H 0.473(2) -0.372(2) 0.3443(13) 0.056(4) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0135(17) 0.013(2) 0.015(2) 0.0026(17) 0.0091(17) -0.0009(15) C2 0.0164(19) 0.024(2) 0.021(3) -0.005(2) 0.0122(19) -0.0016(18) C3 0.017(2) 0.026(3) 0.024(3) -0.006(2) 0.014(2) 0.0035(19) C4 0.014(2) 0.013(2) 0.022(3) 0.0010(18) 0.0059(19) 0.0049(16) C10 0.0072(16) 0.015(2) 0.013(2) 0.0013(16) 0.0031(16) 0.0007(14) C9 0.0074(16) 0.010(2) 0.014(2) 0.0004(15) 0.0051(16) -0.0011(13) C8 0.0145(19) 0.015(2) 0.018(3) -0.0015(18) 0.0102(18) -0.0013(17) C7 0.019(2) 0.028(3) 0.015(3) -0.002(2) 0.009(2) 0.0013(19) C6 0.023(2) 0.037(3) 0.018(3) 0.009(2) 0.013(2) 0.001(2) C5 0.018(2) 0.017(2) 0.019(3) 0.0078(18) 0.0071(19) -0.0003(17) C11 0.025(2) 0.018(3) 0.022(3) 0.007(2) 0.012(2) 0.0003(19) C12 0.022(2) 0.010(2) 0.034(3) 0.003(2) 0.015(2) 0.0043(18) H2 0.066(8) 0.046(7) 0.065(10) -0.006(7) 0.059(9) -0.006(6) H3 0.039(6) 0.051(7) 0.072(10) -0.009(7) 0.040(7) 0.010(6) H4 0.026(4) 0.030(6) 0.047(8) 0.016(5) 0.015(5) 0.017(4) H5 0.043(6) 0.036(6) 0.033(7) 0.024(5) 0.016(5) 0.012(5) H6 0.078(10) 0.072(9) 0.052(10) 0.027(8) 0.055(9) 0.007(8) H7 0.049(6) 0.055(7) 0.028(7) -0.005(6) 0.029(6) 0.002(6) H111 0.030(6) 0.047(8) 0.045(9) 0.012(6) 0.010(5) 0.004(5) H112 0.055(7) 0.020(5) 0.043(8) -0.002(5) 0.016(6) -0.018(5) H113 0.085(10) 0.060(9) 0.057(12) 0.024(8) 0.055(10) 0.022(8) H121 0.030(5) 0.038(6) 0.043(8) 0.007(6) 0.008(5) 0.013(5) H122 0.047(6) 0.026(5) 0.077(11) -0.006(6) 0.038(7) -0.013(5) H123 0.072(9) 0.051(8) 0.063(11) 0.009(7) 0.049(9) 0.026(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_length_neutron _atom_type_scat_source C C 6.646 'International Tables Vol C Table 4.4.4.1' H H -3.739 'International Tables Vol C Table 4.4.4.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C9 119.3(4) . . ? C2 C1 C11 115.2(4) . . ? C9 C1 C11 125.5(4) . . ? C1 C2 C3 122.7(5) . . ? C1 C2 H2 117.6(8) . . ? C3 C2 H2 119.7(8) . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3 121.2(10) . . ? C2 C3 H3 119.3(10) . . ? C3 C4 C10 120.3(4) . . ? C3 C4 H4 120.2(8) . . ? C10 C4 H4 119.5(8) . . ? C4 C10 C5 118.1(4) . . ? C4 C10 C9 120.9(4) . . ? C5 C10 C9 121.1(4) . . ? C1 C9 C10 117.2(4) . . ? C1 C9 C8 125.2(4) . . ? C10 C9 C8 117.6(4) . . ? C7 C8 C9 118.9(4) . . ? C7 C8 C12 116.1(4) . . ? C9 C8 C12 125.0(5) . . ? C8 C7 C6 123.1(4) . . ? C8 C7 H7 119.3(9) . . ? C6 C7 H7 117.6(8) . . ? C5 C6 C7 119.9(5) . . ? C5 C6 H6 119.2(9) . . ? C7 C6 H6 121.0(9) . . ? C6 C5 C10 119.5(4) . . ? C6 C5 H5 121.9(8) . . ? C10 C5 H5 118.6(8) . . ? C1 C11 H111 113.6(8) . . ? C1 C11 H112 111.6(9) . . ? H111 C11 H112 108.7(11) . . ? C1 C11 H113 108.5(9) . . ? H111 C11 H113 105.5(15) . . ? H112 C11 H113 108.7(13) . . ? C8 C12 H121 112.1(8) . . ? C8 C12 H122 112.1(8) . . ? H121 C12 H122 109.0(13) . . ? C8 C12 H123 110.0(9) . . ? H121 C12 H123 108.4(12) . . ? H122 C12 H123 104.9(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.395(6) . ? C1 C9 1.433(6) . ? C1 C11 1.520(7) . ? C2 C3 1.399(8) . ? C2 H2 1.097(14) . ? C3 C4 1.370(8) . ? C3 H3 1.113(12) . ? C4 C10 1.422(6) . ? C4 H4 1.089(12) . ? C10 C5 1.429(7) . ? C10 C9 1.441(6) . ? C9 C8 1.443(6) . ? C8 C7 1.388(7) . ? C8 C12 1.510(7) . ? C7 C6 1.401(8) . ? C7 H7 1.088(12) . ? C6 C5 1.380(8) . ? C6 H6 1.091(13) . ? C5 H5 1.086(12) . ? C11 H111 1.091(13) . ? C11 H112 1.068(14) . ? C11 H113 1.096(15) . ? C12 H121 1.096(16) . ? C12 H122 1.087(12) . ? C12 H123 1.076(14) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 10813 2 PubChem 11287