#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009125.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_2009125 loop_ _publ_author_name 'Gerkin, Roger E.' _publ_section_title ; 3-(2-Methylphenyl)propanoic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1857 _journal_page_last 1859 _journal_paper_doi 10.1107/S0108270199009063 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C10 H12 O2' _chemical_formula_sum 'C10 H12 O2' _chemical_formula_weight 164.20 _chemical_name_common '3-(2-methylphenyl)propan-1-oic acid' _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 _cell_angle_beta 109.920(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.3180(10) _cell_length_b 23.1000(10) _cell_length_c 7.619(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 17.3 _cell_measurement_theta_min 14.5 _cell_volume 880.0(3) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'TEXSAN and PLATON (Spek, 1990)' _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device_type AFC5S _diffrn_measurement_method '\w scans ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .038 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2220 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 5.83 _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu .085 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.239 _exptl_crystal_description 'cut plate' _exptl_crystal_F_000 352 _exptl_crystal_size_max .38 _exptl_crystal_size_mid .23 _exptl_crystal_size_min .08 _refine_diff_density_max .42 _refine_diff_density_min -.42 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.44 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 113 _refine_ls_number_reflns 2014 _refine_ls_R_factor_gt .051 _refine_ls_shift/su_max .0004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[ \s^2^~cs~ + (0.006I)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .082 _reflns_number_gt 956 _reflns_number_total 2014 _reflns_threshold_expression 'I > 2.0\s~I~' _cod_data_source_file fr1221.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 12 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[ \s^2^~cs~ + (0.006I)^2^]' 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^~cs~ + (0.006I)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 879.9(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2009125 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_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_calc_attached_atom O1 .2758(3) .50972(7) .2637(2) .0565(6) Uani ? ? O2 .2631(3) .45398(7) .4989(2) .0525(5) Uani ? ? C1 .1642(4) .46989(10) .3376(3) .0409(7) Uani ? ? C2 -.0906(4) .44682(9) .2029(3) .0431(7) Uani ? ? C3 -.2152(4) .40044(9) .2899(3) .0410(7) Uani ? ? C4 -.4690(4) .37274(9) .1608(3) .0364(7) Uani ? ? C5 -.5959(5) .33010(9) .2318(3) .0408(7) Uani ? ? C6 -.8316(5) .30588(10) .1162(3) .0487(8) Uani ? ? C7 -.9455(5) .32230(10) -.0679(3) .0510(8) Uani ? ? C8 -.8203(5) .36360(10) -.1397(3) .0522(8) Uani ? ? C9 -.5834(5) .38826(10) -.0252(3) .0468(8) Uani ? ? C10 -.4785(5) .31090(10) .4332(3) .0622(9) Uani ? ? H1 .450(6) .5230(10) .345(4) .130(10) Uiso ? ? H2A -.2178 .4788 .1601 .0517 Uiso calc C2 H2B -.0538 .4300 .0961 .0517 Uiso calc C2 H3A -.2565 .4182 .3937 .0493 Uiso calc C3 H3B -.0824 .3697 .3380 .0493 Uiso calc C3 H6 -.9201 .2762 .1663 .0585 Uiso calc C6 H7 -1.1140 .3049 -.1469 .0612 Uiso calc C7 H8 -.8981 .3754 -.2707 .0626 Uiso calc C8 H9 -.4947 .4174 -.0772 .0561 Uiso calc C9 H10A -.2911 .2997 .4608 .0747 Uiso calc C10 H10B -.4888 .3427 .5153 .0747 Uiso calc C10 H10C -.5796 .2776 .4537 .0747 Uiso calc C10 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0520(10) .0650(10) .0480(10) -.0216(10) .0118(10) .0087(10) O2 .0460(10) .0670(10) .0391(10) -.0159(9) .0081(8) .0069(9) C1 .0360(10) .0450(10) .0460(10) -.0030(10) .0190(10) -.0040(10) C2 .0390(10) .047(2) .0440(10) -.0030(10) .0140(10) -.0010(10) C3 .0350(10) .0480(10) .0390(10) -.0030(10) .0110(10) .0010(10) C4 .0320(10) .0410(10) .0360(10) .0000(10) .0120(10) -.0040(10) C5 .043(2) .0390(10) .0420(10) .0000(10) .0150(10) .0010(10) C6 .048(2) .048(2) .050(2) -.0100(10) .0160(10) -.0030(10) C7 .0410(10) .056(2) .051(2) -.0110(10) .0090(10) -.0140(10) C8 .049(2) .064(2) .0390(10) -.0010(10) .0100(10) -.0030(10) C9 .0420(10) .054(2) .0440(10) -.0060(10) .0140(10) .0020(10) C10 .062(2) .065(2) .055(2) -.013(2) .0140(10) .0120(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0 0 'Stewart et al. (1965)' C .003 .002 'Creagh & McAuley (1992)' O .011 .006 'Creagh & McAuley (1992)' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 O1 H1 114.0(10) no O1 C1 O2 122.6(2) yes O1 C1 C2 113.0(2) yes O2 C1 C2 124.4(2) yes C1 C2 C3 112.3(2) no C1 C2 H2A 108.8 no C1 C2 H2B 108.8 no C3 C2 H2A 108.8 no C3 C2 H2B 108.8 no H2A C2 H2B 109.5 no C2 C3 C4 116.0(2) no C2 C3 H3A 107.8 no C2 C3 H3B 107.8 no C4 C3 H3A 107.8 no C4 C3 H3B 107.8 no H3A C3 H3B 109.5 no C3 C4 C5 119.0(2) no C3 C4 C9 122.6(2) no C5 C4 C9 118.4(2) no C4 C5 C6 119.3(2) no C4 C5 C10 120.7(2) no C6 C5 C10 119.9(2) no C5 C6 C7 121.7(2) no C5 C6 H6 119.1 no C7 C6 H6 119.1 no C6 C7 C8 119.4(2) no C6 C7 H7 120.3 no C8 C7 H7 120.3 no C7 C8 C9 119.5(2) no C7 C8 H8 120.2 no C9 C8 H8 120.2 no C4 C9 C8 121.7(2) no C4 C9 H9 119.2 no C8 C9 H9 119.2 no C5 C10 H10A 109.5 no C5 C10 H10B 109.5 no C5 C10 H10C 109.5 no H10A C10 H10B 109.5 no H10A C10 H10C 109.5 no H10B C10 H10C 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 ? ? 1.320(3) yes O1 H1 ? ? .97(3) no O2 C1 ? ? 1.217(2) yes C1 C2 ? ? 1.492(3) no C2 C3 ? ? 1.525(3) no C2 H2A ? ? .980 no C2 H2B ? ? .980 no C3 C4 ? ? 1.514(3) no C3 H3A ? ? .980 no C3 H3B ? ? .980 no C4 C5 ? ? 1.403(3) no C4 C9 ? ? 1.385(3) no C5 C6 ? ? 1.381(3) no C5 C10 ? ? 1.513(3) no C6 C7 ? ? 1.378(3) no C6 H6 ? ? .980 no C7 C8 ? ? 1.378(3) no C7 H7 ? ? .980 no C8 C9 ? ? 1.387(3) no C8 H8 ? ? .980 no C9 H9 ? ? .980 no C10 H10A ? ? .980 no C10 H10B ? ? .980 no C10 H10C ? ? .980 no