#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003668.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_2003668 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1361 _journal_page_last 1364 _publ_section_title ; Chloroxylenol, C~8~H~9~ClO ; _chemical_formula_sum 'C8 H9 Cl O' _chemical_formula_weight 156.6 _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 'P 21/a' 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' _cell_length_a 8.537(4) _cell_length_b 13.936(2) _cell_length_c 12.839(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.92(3) _cell_angle_gamma 90.00 _cell_volume 1525.5(8) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 250 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 25.03 _exptl_absorpt_coefficient_mu 0.424 _cell_measurement_temperature 140(2) _exptl_crystal_description 'tablet' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_colour 'colourless' _chemical_compound_source 'Aldrich' _diffrn_measurement_device 'Delft Instruments FAST' _diffrn_measurement_method ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5996 _reflns_number_total 2251 _reflns_number_observed 1887 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0407 _refine_ls_wR_factor_obs 0.0979 _refine_ls_wR_factor_all 0.1001 _refine_ls_goodness_of_fit_obs 1.066 _refine_ls_goodness_of_fit_all 0.990 _refine_ls_number_reflns 2251 _refine_ls_number_parameters 197 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0621P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.514 _refine_diff_density_min -0.304 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl 1 0.22774(7) 1.12372(4) 0.44203(5) 0.0349(2) O 1 0.6301(2) 0.81811(13) 0.28752(14) 0.0299(4) H 1 0.5908(30) 0.7738(21) 0.2874(23) 0.043(10) C1 1 0.5322(3) 0.88825(15) 0.3248(2) 0.0218(5) C2 1 0.3988(2) 0.8650(2) 0.3753(2) 0.0222(5) H2 1 0.3722(2) 0.7995(2) 0.3849(2) 0.021(4) C3 1 0.3026(2) 0.9368(2) 0.4127(2) 0.0222(5) C4 1 0.3480(2) 1.0320(2) 0.3977(2) 0.0239(5) C5 1 0.4839(2) 1.0575(2) 0.3489(2) 0.0240(5) C6 1 0.5755(2) 0.9835(2) 0.3121(2) 0.0243(5) H6 1 0.6686(2) 0.9982(2) 0.2778(2) 0.021(4) C7 1 0.5333(3) 1.1610(2) 0.3368(2) 0.0329(6) H7A 1 0.6319(9) 1.1635(2) 0.3009(10) 0.049(3) H7B 1 0.5483(16) 1.1907(3) 0.4058(2) 0.049(3) H7C 1 0.4518(8) 1.1958(3) 0.2957(10) 0.049(3) C8 1 0.1576(3) 0.9104(2) 0.4677(2) 0.0308(6) H8A 1 0.1498(10) 0.8404(2) 0.4725(11) 0.049(3) H8B 1 0.0650(3) 0.9356(10) 0.4285(7) 0.049(3) H8C 1 0.1633(9) 0.9380(9) 0.5380(5) 0.049(3) Cl' 1 1.07767(7) 0.89689(4) -0.19492(5) 0.0345(2) O' 1 0.9440(2) 0.84192(11) 0.24536(12) 0.0274(4) H' 1 0.8552(30) 0.8330(18) 0.2521(20) 0.034(8) C1' 1 0.9697(2) 0.85655(15) 0.1414(2) 0.0216(5) C2' 1 0.8504(2) 0.85229(15) 0.0648(2) 0.0240(5) H2' 1 0.7460(2) 0.84042(15) 0.0836(2) 0.027(4) C3' 1 0.8817(2) 0.86523(15) -0.0401(2) 0.0235(5) C4' 1 1.0368(2) 0.88170(15) -0.0638(2) 0.0243(5) C5' 1 1.1596(2) 0.88608(15) 0.0126(2) 0.0256(6) C6' 1 1.1226(2) 0.87341(15) 0.1154(2) 0.0241(5) H6' 1 1.2034(2) 0.87635(15) 0.1689(2) 0.027(4) C7' 1 1.3268(3) 0.9033(2) -0.0145(2) 0.0346(6) H7A' 1 1.3949(3) 0.9019(11) 0.0493(2) 0.048(3) H7B' 1 1.3349(4) 0.9661(5) -0.0481(11) 0.048(3) H7C' 1 1.3593(6) 0.8530(6) -0.0622(10) 0.048(3) C8' 1 0.7521(3) 0.8602(2) -0.1233(2) 0.0344(6) H8A' 1 0.6540(4) 0.8424(11) -0.0918(3) 0.048(3) H8B' 1 0.7779(8) 0.8120(8) -0.1752(7) 0.048(3) H8C' 1 0.7397(12) 0.9230(3) -0.1571(8) 0.048(3) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cl 0.0335(4) 0.0103(2) 0.0020(3) 0.0273(4) -0.0046(3) 0.0439(4) O 0.0264(10) -0.0032(7) 0.0116(7) 0.0235(10) -0.0083(8) 0.0408(11) C1 0.0224(12) 0.0004(8) 0.0003(9) 0.0239(13) -0.0033(9) 0.0189(12) C2 0.0243(13) -0.0025(8) 0.0009(9) 0.0199(12) -0.0010(9) 0.0224(12) C3 0.0208(12) -0.0004(8) -0.0007(9) 0.0253(13) -0.0023(10) 0.0202(12) C4 0.0241(13) 0.0047(9) -0.0037(9) 0.0228(12) -0.0022(10) 0.0245(13) C5 0.0304(13) -0.0016(9) -0.0036(9) 0.0210(12) 0.0023(10) 0.0202(12) C6 0.0260(13) -0.0060(9) 0.0020(9) 0.0268(13) 0.0004(10) 0.0202(12) C7 0.040(2) -0.0031(10) 0.0007(11) 0.0240(13) 0.0037(11) 0.0348(15) C8 0.0267(14) 0.0000(10) 0.0080(10) 0.0304(14) -0.0066(11) 0.0360(15) Cl' 0.0430(4) -0.0049(2) 0.0129(3) 0.0316(4) -0.0013(3) 0.0300(4) O' 0.0230(11) 0.0005(7) 0.0045(7) 0.0322(10) 0.0063(7) 0.0273(10) C1' 0.0225(13) 0.0027(8) 0.0038(10) 0.0163(12) 0.0039(10) 0.0264(13) C2' 0.0193(13) 0.0000(8) 0.0059(10) 0.0181(12) 0.0005(10) 0.0351(15) C3' 0.0240(13) -0.0014(8) 0.0034(10) 0.0178(12) -0.0003(10) 0.0291(14) C4' 0.0311(14) -0.0009(8) 0.0089(10) 0.0154(12) 0.0006(9) 0.0272(14) C5' 0.0213(13) 0.0000(8) 0.0079(10) 0.0182(12) 0.0018(10) 0.038(2) C6' 0.0202(13) 0.0012(8) -0.0034(10) 0.0209(12) 0.0039(10) 0.0307(14) C7' 0.0260(14) -0.0015(10) 0.0125(11) 0.0319(14) 0.0031(12) 0.047(2) C8' 0.0341(15) -0.0060(11) 0.0017(11) 0.0373(15) -0.0029(12) 0.0319(15) _cod_database_code 2003668