#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/06/2200696.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_2200696 loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol at 120K: three hydrogen bonds generate a three-dimensional structure ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1081 _journal_page_last o1083 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C6 H14 O3' _chemical_formula_moiety 'C6 H14 O3' _chemical_formula_sum 'C6 H14 O3' _chemical_formula_weight 134.17 _chemical_name_systematic ; 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 99.4790(13) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.3806(2) _cell_length_b 9.5768(3) _cell_length_c 9.1466(3) _cell_measurement_reflns_used 1647 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 3.06 _cell_volume 724.08(4) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD Server Software (Nonius, 1997)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'SHELXL97 and PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full .993 _diffrn_measured_fraction_theta_max .993 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_av_sigmaI/netI .0368 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6745 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.06 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu .097 _exptl_absorpt_correction_T_max .990 _exptl_absorpt_correction_T_min .979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.231 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lath _exptl_crystal_F_000 296 _exptl_crystal_size_max .22 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .10 _refine_diff_density_max .242 _refine_diff_density_min -.208 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 86 _refine_ls_number_reflns 1647 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all .0471 _refine_ls_R_factor_gt .0355 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.1161P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1003 _reflns_number_gt 1348 _reflns_number_total 1647 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file na6102.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 2200696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, z+1/2' 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .25514(12) .29486(11) .49169(11) .0171(2) Uani d . 1 . . C C2 .07057(12) .30862(11) .45423(11) .0191(2) Uani d . 1 . . C H2A .0426 .3879 .3854 .023 Uiso calc R 1 . . H H2B .0247 .2226 .4039 .023 Uiso calc R 1 . . H O2 .00135(9) .33079(9) .58505(8) .0243(2) Uani d . 1 . . O H2 -.0893 .3695 .5623 .036 Uiso calc R 1 . . H C3 .32643(12) .41849(11) .58661(11) .0198(3) Uani d . 1 . . C H3A .2827 .4191 .6808 .024 Uiso calc R 1 . . H H3B .4454 .4079 .6108 .024 Uiso calc R 1 . . H O3 .28844(9) .54800(8) .51066(8) .0241(2) Uani d . 1 . . O H3 .3555 .6091 .5465 .036 Uiso calc R 1 . . H C4 .31413(12) .29497(12) .34259(11) .0212(3) Uani d . 1 . . C H4A .2555 .2223 .2779 .025 Uiso calc R 1 . . H H4B .2901 .3866 .2938 .025 Uiso calc R 1 . . H O4 .48463(9) .26867(9) .36054(8) .0229(2) Uani d . 1 . . O H4 .5088 .2420 .2795 .034 Uiso calc R 1 . . H C5 .30529(13) .16102(12) .58129(11) .0217(3) Uani d . 1 . . C H5A .4237 .1639 .6153 .026 Uiso calc R 1 . . H H5B .2528 .1616 .6706 .026 Uiso calc R 1 . . H C6 .26376(16) .02405(13) .49933(13) .0325(3) Uani d . 1 . . C H6A .1468 .0194 .4648 .049 Uiso calc R 1 . . H H6B .2970 -.0543 .5664 .049 Uiso calc R 1 . . H H6C .3207 .0189 .4141 .049 Uiso calc R 1 . . H 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 C1 .0144(5) .0243(6) .0132(5) .0012(4) .0038(4) .0000(4) C2 .0156(5) .0265(6) .0155(5) .0006(4) .0038(4) .0001(4) O2 .0161(4) .0380(5) .0202(4) .0068(3) .0072(3) .0060(3) C3 .0156(5) .0270(6) .0169(5) .0018(4) .0028(4) -.0003(4) O3 .0161(4) .0232(4) .0321(4) -.0011(3) .0015(3) .0003(3) C4 .0164(5) .0319(6) .0158(5) .0030(5) .0042(4) .0004(4) O4 .0165(4) .0338(5) .0199(4) .0003(3) .0076(3) -.0059(3) C5 .0218(5) .0267(6) .0168(5) .0050(5) .0039(4) .0024(4) C6 .0362(7) .0259(6) .0348(7) .0027(5) .0039(5) .0007(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C4 . 1.525(2) no C1 C3 . 1.530(2) no C1 C2 . 1.534(2) no C1 C5 . 1.542(2) no C2 O2 . 1.429(2) no C2 H2A . .99 no C2 H2B . .99 no O2 H2 . .84 no C3 O3 . 1.432(2) no C3 H3A . .99 no C3 H3B . .99 no O3 H3 . .84 no C4 O4 . 1.434(2) no C4 H4A . .99 no C4 H4B . .99 no O4 H4 . .84 no C5 C6 . 1.522(2) no C5 H5A . .99 no C5 H5B . .99 no C6 H6A . .98 no C6 H6B . .98 no C6 H6C . .98 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C4 C1 C3 110.67(8) no C4 C1 C2 105.29(8) no C3 C1 C2 110.21(8) no C4 C1 C5 112.07(8) no C3 C1 C5 107.15(8) no C2 C1 C5 111.51(8) no O2 C2 C1 111.05(8) no O2 C2 H2A 109.4 no C1 C2 H2A 109.4 no O2 C2 H2B 109.4 no C1 C2 H2B 109.4 no H2A C2 H2B 108.0 no C2 O2 H2 109.5 no O3 C3 C1 111.11(8) no O3 C3 H3A 109.4 no C1 C3 H3A 109.4 no O3 C3 H3B 109.4 no C1 C3 H3B 109.4 no H3A C3 H3B 108.0 no C3 O3 H3 109.5 no O4 C4 C1 111.18(8) no O4 C4 H4A 109.4 no C1 C4 H4A 109.4 no O4 C4 H4B 109.4 no C1 C4 H4B 109.4 no H4A C4 H4B 108.0 no C4 O4 H4 109.5 no C6 C5 C1 115.74(9) no C6 C5 H5A 108.3 no C1 C5 H5A 108.3 no C6 C5 H5B 108.3 no C1 C5 H5B 108.3 no H5A C5 H5B 107.4 no C5 C6 H6A 109.5 no C5 C6 H6B 109.5 no H6A C6 H6B 109.5 no C5 C6 H6C 109.5 no H6A C6 H6C 109.5 no H6B C6 H6C 109.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H2 O3 3_566 .84 1.87 2.704(2) 174 y O3 H3 O4 3_666 .84 1.87 2.711(2) 174 y O4 H4 O2 4_554 .84 1.90 2.719(2) 164 y 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 _geom_torsion_publ_flag C6 C5 C1 C2 66.4(2) y C6 C5 C1 C3 -172.93(9) y C6 C5 C1 C4 -51.4(2) y C5 C1 C2 O2 66.9(2) y C5 C1 C3 O3 178.88(8) y C5 C1 C4 O4 -52.8(2) y C4 C1 C2 O2 -171.33(8) no C3 C1 C2 O2 -51.9(2) no C4 C1 C3 O3 56.4(2) no C2 C1 C3 O3 -59.6(2) no C3 C1 C4 O4 66.7(2) no C2 C1 C4 O4 -174.24(8) no