#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006892.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_2006892 loop_ _publ_author_name ' Nakamura, Naotake ' ' Setodoi, Shigetaka ' _publ_section_title ; 1,12-Dodecanediol ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1883 _journal_page_last 1885 _journal_paper_doi 10.1107/S0108270197011918 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C12 H26 O2' _chemical_formula_sum 'C12 H26 O2' _chemical_formula_weight 202.34 _chemical_name_common 1,12-dodecanediol _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 90.75(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.964(3) _cell_length_b 5.190(4) _cell_length_c 24.497(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 14.9 _cell_measurement_theta_min 13.9 _cell_volume 631.1(6) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 296.2 _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_sigmaI/netI 0.071 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 1797 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 3.33 _diffrn_standards_decay_% 0.20 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.973 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.065 _exptl_crystal_density_meas 1.080(10) _exptl_crystal_density_method flotation _exptl_crystal_description plate _exptl_crystal_F_000 228 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.21 _refine_diff_density_min -0.14 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.606 _refine_ls_goodness_of_fit_obs 1.270 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 64 _refine_ls_number_reflns 748 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.097 _refine_ls_R_factor_obs .049 _refine_ls_shift/esd_max 0.0009 _refine_ls_shift/esd_mean 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~) + 0.00235|F~o~|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.091 _refine_ls_wR_factor_obs .072 _reflns_number_observed 748 _reflns_number_total 1620 _reflns_observed_criterion I>3sigma(I) _cod_data_source_file ta1172.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) + 0.00235|F~o~|^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^(F~o~) + 0.00235|F~o~|^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2006892 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_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 .0957(10) .0469(7) .0711(8) .0030(7) .0577(7) .0048(6) C1 .0640(10) .0405(8) .0461(8) .0034(7) .0237(7) .0039(6) C2 .0560(9) .0396(8) .0404(7) -.0030(7) .0176(6) .0003(6) C3 .0507(8) .0395(8) .0433(8) -.0009(6) .0175(6) .0043(5) C4 .0496(9) .0379(7) .0430(7) .0031(6) .0168(6) .0034(6) C5 .0526(9) .0368(7) .0429(7) .0001(6) .0191(6) .0039(5) C6 .0515(8) .0371(7) .0418(8) .0001(6) .0169(6) .0037(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .9148(3) 1.1588(2) .26522(5) .0707(4) Uani d . . 1.00 C1 .7392(3) 1.1986(3) .30940(6) .0500(4) Uani d . . 1.00 C2 .6462(3) .9447(3) .33149(6) .0452(4) Uani d . . 1.00 C3 .4614(3) .9713(3) .37993(6) .0443(4) Uani d . . 1.00 C4 .3659(3) .7150(3) .40273(6) .0433(4) Uani d . . 1.00 C5 .1863(3) .7417(3) .45223(6) .0439(4) Uani d . . 1.00 C6 .0898(3) .4864(3) .47527(5) .0433(4) Uani d . . 1.00 H1O .9722 1.3216 .2511 .0780 Uiso calc O1 . 1.00 H1a .8262 1.2951 .3373 .0587 Uiso calc C1 . 1.00 H1b .5831 1.2939 .2968 .0587 Uiso calc C1 . 1.00 H2a .5565 .8526 .3035 .0530 Uiso calc C2 . 1.00 H2b .8026 .8513 .3432 .0530 Uiso calc C2 . 1.00 H3a .5530 1.0619 .4079 .0527 Uiso calc C3. . 1.00 H3b .3070 1.0669 .3682 .0527 Uiso calc C3 . 1.00 H4a .2674 .6261 .3748 .0492 Uiso calc C4 . 1.00 H4b .5192 .6159 .4129 .0492 Uiso calc C4 . 1.00 H5a .2840 .8317 .4798 .0492 Uiso calc C5 . 1.00 H5b .0321 .8414 .4417 .0492 Uiso calc C5 . 1.00 H6a -.0096 .3943 .4481 .0509 Uiso calc C6 . 1.00 H6b .2413 .3855 .4865 .0509 Uiso calc C6 . 1.00 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -1 -3 0 -1 -4 -1 -1 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 . 110.10(10) yes C1 C2 C3 . 113.30(10) yes C2 C3 C4 . 113.80(10) yes C3 C4 C5 . 113.70(10) yes C4 C5 C6 . 114.00(10) yes C5 C6 C6 3_566 113.9(2) yes 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 . . 1.413(2) yes C1 C2 . . 1.499(2) yes C2 C3 . . 1.515(2) yes C3 C4 . . 1.521(2) yes C4 C5 . . 1.521(2) yes C5 C6 . . 1.520(2) yes C6 C6 . 3_566 1.520(2) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O1 2.8324(8) 2_755 yes O1 O1 2.8324(8) 2_745 yes O1 C1 3.475(2) 2_745 yes O1 C2 3.564(2) 2_755 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 79758