#------------------------------------------------------------------------------ #$Date: 2018-01-31 11:05:05 +0000 (Wed, 31 Jan 2018) $ #$Revision: 205956 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000575.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_2000575 loop_ _publ_author_name 'Olmstead, M. M.' 'Hobbs, J. L.' 'Planalp, R. P.' _publ_section_title ; Structure of a polydentate alkoxide ligand, cis-tetrahydroxytetramethylcyclobutane ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1902 _journal_page_last 1904 _journal_paper_doi 10.1107/S0108270192006425 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C8 H16 O4' _chemical_formula_weight 176.2 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 114.07(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.850(5) _cell_length_b 8.206(4) _cell_length_c 10.780(4) _cell_measurement_reflns_used 35 _cell_measurement_temperature 130 _cell_measurement_theta_max 20 _cell_measurement_theta_min 8 _cell_volume 876.3(7) _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1322 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% +-1.5 _diffrn_standards_interval_count 198 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.34 _exptl_crystal_description Prism _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.22 _refine_diff_density_min -0.22 _refine_ls_goodness_of_fit_obs 1.13 _refine_ls_number_parameters 158 _refine_ls_number_reflns 843 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.06 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = [\s^2^(F)+0.0007F^2^]^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.049 _reflns_number_observed 843 _reflns_number_total 1245 _reflns_observed_criterion F>4.0\s(F) _cod_data_source_file ab1001.cif _cod_data_source_block ab1001a _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: '_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_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0007F^2^]^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = [\s^2^(F)+0.0007F^2^]^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 876.0(7) _cod_database_code 2000575 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z 3 -x,-y,-z 4 x,-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 O(1) .2895(3) .2500 .6448(3) .0170(10) O(2) .4238(3) -.0025(3) .6196(3) .0260(10) O(3) .4842(3) .2500 .4984(3) .0240(10) C(1) .4260(4) .2500 .7454(5) .017(2) C(2) .5079(3) .1167(4) .7096(3) .0180(10) C(3) .5641(5) .2500 .6421(5) .016(2) C(4) .4211(5) .2500 .8827(5) .028(2) C(5) .6147(3) .0284(5) .8301(3) .0260(10) C(6) .7125(5) .2500 .6689(5) .024(2) O(4) -.0642(4) .2500 .4784(3) .0200(10) O(5) .1114(2) .0564(3) .4335(2) .0190(10) O(6) .2070(3) .2500 .2888(3) .0210(10) C(7) -.0802(4) .2500 .3405(4) .014(2) C(8) .0065(3) .1161(4) .3107(3) .0140(10) C(9) .0650(4) .2500 .2463(5) .016(2) C(10) -.2292(5) .2500 .2480(5) .019(2) C(11) -.0637(3) -.0304(4) .2248(3) .0190(10) C(12) .0097(5) .2500 .0925(5) .025(2) H(4A) .5078 .2500 .9581 ? H(4B) .3707 .1582 .8920 ? H(5A) .5644 -.0354 .8682 ? H(5B) .6598 -.0459 .7937 ? H(5C) .6737 .1021 .8972 ? H(6A) .7673 .2500 .7649 ? H(6B) .7366 .1531 .6340 ? H(10A) -.2348 .2500 .1568 ? H(10B) -.2716 .1568 .2678 ? H(11A) -.0985 -.0912 .2797 ? H(11B) -.1378 -.0050 .1404 ? H(11C) .0015 -.0923 .2055 ? H(12A) -.0872 .2500 .0509 ? H(12B) .0257 .1518 .0529 ? H(1) .276(7) .145(4) .607(7) ? H(2A) .342(4) .050(7) .565(5) ? H(2B) .474(10) -.092(9) .611(12) ? H(3) .511(9) .158(7) .463(8) ? H(4) -.070(8) .141(4) .502(8) ? H(5D) .132(7) .143(6) .496(6) ? H(5E) .095(8) -.050(4) .455(8) ? H(6) .254(7) .2500 .384(2) ? 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 O(1) C(1) C(2) 109.3(3) yes O(1) C(1) C(4) 107.7(4) yes C(2) C(1) C(4) 119.9(2) yes O(1) C(1) C(2') 109.3(3) yes C(2) C(1) C(2') 89.5(4) yes C(4) C(1) C(2') 119.9(2) yes O(2) C(2) C(1) 112.5(3) yes O(2) C(2) C(3) 115.3(3) yes C(1) C(2) C(3) 89.6(3) yes O(2) C(2) C(5) 108.0(3) yes C(1) C(2) C(5) 115.8(3) yes C(3) C(2) C(5) 115.0(3) yes O(3) C(3) C(2) 108.9(3) yes O(3) C(3) C(6) 109.5(5) yes C(2) C(3) C(6) 119.7(2) yes O(3) C(3) C(2') 108.9(3) yes C(2) C(3) C(2') 88.5(4) yes C(6) C(3) C(2') 119.7(2) yes O(4) C(7) C(8) 112.8(2) yes O(4) C(7) C(10) 109.3(4) yes C(8) C(7) C(10) 115.8(3) yes O(4) C(7) C(8') 112.8(2) yes C(8) C(7) C(8') 89.3(4) yes C(10) C(7) C(8') 115.8(3) yes O(5) C(8) C(7) 111.5(3) yes O(5) C(8) C(9) 109.7(3) yes C(7) C(8) C(9) 89.1(3) yes O(5) C(8) C(11) 107.7(3) yes C(7) C(8) C(11) 119.2(3) yes C(9) C(8) C(11) 118.6(3) yes O(6) C(9) C(8) 116.1(2) yes O(6) C(9) C(12) 104.3(4) yes C(8) C(9) C(12) 115.7(3) yes O(6) C(9) C(8') 116.1(2) yes C(8) C(9) C(8') 89.1(4) yes C(12) C(9) C(8') 115.7(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) H(1) 0.94(2) no O(2) H(2A) 0.94(4) no O(5) H(5D) 0.94(5) no O(3) H(3) 0.94(8) no O(2) H(2B) 0.94(10) no O(4) H(4) 0.94(4) no O(5) H(5E) 0.94(5) no O(1) C(1) 1.435(5) yes O(2) C(2) 1.417(4) yes O(3) C(3) 1.434(5) yes C(1) C(2) 1.554(6) yes C(1) C(4) 1.503(8) yes C(2) C(3) 1.569(6) yes C(2) C(5) 1.526(4) yes C(3) C(6) 1.516(7) yes O(4) C(7) 1.425(6) yes O(5) C(8) 1.435(3) yes O(6) C(9) 1.417(6) yes C(7) C(8) 1.563(5) yes C(7) C(10) 1.515(6) yes C(8) C(9) 1.565(6) yes C(8) C(11) 1.520(4) yes C(9) C(12) 1.515(7) yes