#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003310.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_2003310 loop_ _publ_author_name 'Okabe, N.' 'Kohyama, Y.' _publ_section_title ; Homogentisic Acid ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 761 _journal_page_last 763 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'evaporation from 50% ethanol' _chemical_formula_moiety 'C8 H8 O4' _chemical_formula_sum 'C8 H8 O4' _chemical_formula_weight 168.15 _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_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 106.61(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 10.127(2) _cell_length_b 4.870(2) _cell_length_c 15.811(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 10.6 _cell_measurement_theta_min 9.3 _cell_volume 747.2(4) _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2043 _diffrn_reflns_theta_max 27.55 _diffrn_standards_decay_% -0.5 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.114 _exptl_absorpt_correction_type none _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.495 _exptl_crystal_description plate _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.25 _refine_diff_density_min -0.26 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.47 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 109 _refine_ls_number_reflns 899 _refine_ls_R_factor_obs 0.051 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_wR_factor_obs 0.049 _reflns_number_observed 899 _reflns_number_total 1938 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file as1128.cif _[local]_cod_data_source_block as1128a _[local]_cod_cif_authors_sg_H-M 'P 21/a' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' 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: '_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 2003310 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_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(2) .4736(2) -.0927(5) .1840(1) 4.0(1) O(5) .2462(3) .0858(5) .4569(1) 3.7(1) O(8A) .1277(2) .2922(6) .0150(1) 4.4(1) O(8B) .0898(3) -.0284(5) .1046(1) 3.9(1) C(1) .3183(3) .1401(7) .2441(2) 2.4(1) C(2) .4200(3) -.0583(7) .2539(2) 2.7(1) C(3) .4644(3) -.2090(8) .3303(2) 3.1(1) C(4) .4072(3) -.1637(7) .3989(2) 3.0(1) C(5) .3077(3) .0314(7) .3904(2) 2.7(1) C(6) .2629(3) .1816(7) .3133(2) 2.7(1) C(7) .2709(3) .3010(7) .1601(2) 3.0(1) C(8) .1545(3) .1680(7) .0918(2) 2.8(1) H(2) .5563 -.2486 .1893 4.7 H(3) .5316 -.3592 .3374 3.7 H(4) .4338 -.3021 .4476 3.5 H(5) .2615 -.0781 .4995 4.4 H(6) .1975 .3121 .3094 3.2 H(7A) .2328 .4731 .1693 3.5 H(7B) .3463 .3263 .1350 4.0 H(8) .0253 .2132 -.0263 4.8 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 C(2) C(1) C(6) 118.1(3) yes C(2) C(1) C(7) 120.2(3) yes C(6) C(1) C(7) 121.8(3) yes O(2) C(2) C(1) 116.5(3) yes O(2) C(2) C(3) 122.5(3) yes C(1) C(2) C(3) 121.0(3) yes C(2) C(3) C(4) 119.8(3) yes C(3) C(4) C(5) 119.8(3) yes O(5) C(5) C(4) 122.4(3) yes O(5) C(5) C(6) 117.4(3) yes C(4) C(5) C(6) 120.2(3) yes C(1) C(6) C(5) 121.1(3) yes C(1) C(7) C(8) 113.6(3) yes O(8A) C(8) O(8B) 122.7(3) yes O(8A) C(8) C(7) 112.3(3) yes O(8B) C(8) C(7) 125.0(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(2) C(2) 1.374(3) yes O(5) C(5) 1.391(3) yes O(8A) C(8) 1.313(4) yes O(8B) C(8) 1.209(4) yes C(1) C(2) 1.388(4) yes C(1) C(6) 1.381(4) yes C(1) C(7) 1.498(4) yes C(2) C(3) 1.376(5) yes C(3) C(4) 1.385(4) yes C(4) C(5) 1.363(5) yes C(5) C(6) 1.382(4) yes C(7) C(8) 1.500(4) yes O(2) H(2) 1.12 no O(5) H(5) 1.03 no O(8A) H(8) 1.12 no C(3) H(3) .98 no C(4) H(4) 1.00 no C(6) H(6) 0.91 no C(7) H(7A) .95 no C(7) H(7B) .96 no