#------------------------------------------------------------------------------ #$Date: 2012-02-25 19:46:15 +0200 (Sat, 25 Feb 2012) $ #$Revision: 34376 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500158.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_4500158 loop_ _publ_author_name 'Braun, Doris E.' 'Karamertzanis, Panagiotis G.' 'Arlin, Jean-Baptiste' 'Florence, Alastair J.' 'Kahlenberg, Volker' 'Tocher, Derek A.' 'Griesser, Ulrich J.' 'Price, Sarah L.' _publ_section_title ; Solid-State Forms of \b-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? ; _journal_issue 1 _journal_name_full 'Crystal growth & design' _journal_page_first 210 _journal_page_last 220 _journal_volume 11 _journal_year 2011 _chemical_formula_moiety 'C7 H6 O4' _chemical_formula_sum 'C7 H6 O4' _chemical_formula_weight 154.12 _chemical_melting_point 504 _chemical_name_common 'beta resoryclic acid form I' _chemical_name_systematic '2,4-hidyroxybenzoic acid form I' _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' _cell_angle_alpha 90 _cell_angle_beta 92.215(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.1978(4) _cell_length_b 5.5469(1) _cell_length_c 5.1980(1) _cell_volume 668.36(2) _diffrn_ambient_temperature 298 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.532 _exptl_crystal_preparation ; to be added the powder produced was loaded in a 0.7 mm borosilicate glass capillary, mounted on Bruker AXS D8 X-ray powder diffractometer equipped with primary monochromator (CuKa1, l = 1.54056A) and a Lynxeye position sensitive detector. Collection was made at room temperature. ; _pd_proc_ls_prof_R_factor 0.046 _pd_proc_ls_prof_wR_expected 0.019 _pd_proc_ls_prof_wR_factor 0.055 _refine_ls_goodness_of_fit_all 2.877 _[local]_cod_data_source_file cg101162a_si_002.cif _[local]_cod_data_source_block bra_powder_structure _[local]_cod_cif_authors_sg_H-M P21/a _cod_database_code 4500158 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O8Z O Uiso 0.49369(8) 0.1997(5) -0.2373(5) 1.000 0.0719 O9Z O Uiso 0.43533(9) -0.0770(5) -0.4019(4) 1.000 0.0719 O10Z O Uiso 0.33036(8) -0.1167(4) -0.2204(4) 1.000 0.0719 O11Z O Uiso 0.28293(11) 0.4180(5) 0.4378(4) 1.000 0.0719 C1Z C Uiso 0.40129(7) 0.1716(3) -0.0705(3) 1.000 0.0719 C2Z C Uiso 0.34665(6) 0.0637(3) -0.0669(3) 1.000 0.0719 C3Z C Uiso 0.30631(7) 0.1459(4) 0.1044(3) 1.000 0.0719 C4Z C Uiso 0.32021(9) 0.3331(4) 0.2700(3) 1.000 0.0719 C5Z C Uiso 0.37454(10) 0.4434(3) 0.2696(4) 1.000 0.0719 C6Z C Uiso 0.41389(9) 0.3617(3) 0.1009(4) 1.000 0.0719 C7Z C Uiso 0.44363(7) 0.0849(4) -0.2506(4) 1.000 0.0719 H12Z H Uiso 0.51653(9) 0.1339(6) -0.3545(6) 1.000 0.0862 H13Z H Uiso 0.35921(9) -0.1566(5) -0.3232(4) 1.000 0.0862 H14Z H Uiso 0.24922(10) 0.3377(5) 0.4258(5) 1.000 0.0862 H15Z H Uiso 0.26959(7) 0.0700(5) 0.1034(4) 1.000 0.0862 H16Z H Uiso 0.38297(12) 0.5719(4) 0.3858(5) 1.000 0.0862 H17Z H Uiso 0.45091(10) 0.4346(4) 0.0984(5) 1.000 0.0862 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C7Z O8Z H12Z 107.9(3) C2Z O10Z H13Z 110.0(2) C4Z O11Z H14Z 111.3(3) C6Z C1Z C7Z 121.61(16) C2Z C1Z C6Z 118.57(16) C2Z C1Z C7Z 119.83(15) O10Z C2Z C3Z 116.66(15) O10Z C2Z C1Z 123.43(15) C1Z C2Z C3Z 119.91(15) C2Z C3Z C4Z 119.91(16) O11Z C4Z C3Z 122.1(2) O11Z C4Z C5Z 116.9(2) C3Z C4Z C5Z 121.10(17) C4Z C5Z C6Z 118.63(17) C1Z C6Z C5Z 121.88(18) O8Z C7Z O9Z 120.7(2) O8Z C7Z C1Z 114.7(2) O9Z C7Z C1Z 124.62(18) C2Z C3Z H15Z 118.4(2) C4Z C3Z H15Z 121.7(2) C4Z C5Z H16Z 119.3(3) C6Z C5Z H16Z 122.0(3) C1Z C6Z H17Z 118.5(2) C5Z C6Z H17Z 119.6(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O8Z C7Z 1.324(3) O9Z C7Z 1.204(3) O10Z C2Z 1.326(3) O11Z C4Z 1.337(3) O8Z H12Z 0.900(4) O10Z H13Z 0.900(3) O11Z H14Z 0.900(4) C1Z C7Z 1.464(2) C1Z C2Z 1.403(2) C1Z C6Z 1.404(2) C2Z C3Z 1.393(2) C3Z C4Z 1.379(3) C4Z C5Z 1.401(3) C5Z C6Z 1.367(3) C3Z H15Z 0.950(3) C5Z H16Z 0.950(3) C6Z H17Z 0.950(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O8Z H12Z O9Z 0.900(4) 1.749(3) 2.632(3) 166.5(4) 3_654 O10Z H13Z O9Z 0.900(3) 1.881(3) 2.654(3) 142.9(3) . O11Z H14Z O10Z 0.900(4) 2.112(3) 2.827(3) 135.7(3) 2_555 O11Z H14Z O11Z 0.900(4) 2.553(4) 3.244(4) 134.0(3) 2_546 C5Z H16Z O9Z 0.950(3) 2.526(3) 3.435(3) 160.1(3) 1_566 C6Z H17Z O8Z 0.950(3) 2.421(4) 2.752(3) 100.2(2) . C6Z H17Z O8Z 0.950(3) 2.493(3) 3.302(3) 143.0(2) 3_665 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C6Z C1Z C2Z O10Z 180.00(19) C6Z C1Z C2Z C3Z 0.0(3) C7Z C1Z C2Z O10Z 0.0(3) C7Z C1Z C2Z C3Z 179.97(18) C2Z C1Z C6Z C5Z 0.0(3) C7Z C1Z C6Z C5Z -179.97(19) C2Z C1Z C7Z O8Z 180.00(19) C2Z C1Z C7Z O9Z 0.1(3) C6Z C1Z C7Z O8Z 0.0(3) C6Z C1Z C7Z O9Z -180.0(2) O10Z C2Z C3Z C4Z -179.98(18) C1Z C2Z C3Z C4Z 0.0(3) C2Z C3Z C4Z O11Z -179.97(19) C2Z C3Z C4Z C5Z 0.0(3) O11Z C4Z C5Z C6Z 180.0(2) C3Z C4Z C5Z C6Z 0.0(3) C4Z C5Z C6Z C1Z 0.0(3)