#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010290.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_2010290 loop_ _publ_author_name 'Blake, Alexander J.' 'Gould, Robert O.' 'Harris, Steven G.' 'McNab, Hamish' 'Parsons, Simon' _publ_section_title ; \a-Pyrone at 150 K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1938 _journal_page_last 1940 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C5 H4 O2' _chemical_formula_sum 'C5 H4 O2' _chemical_formula_weight 96.08 _chemical_name_common \a-pyrone _chemical_name_systematic ; \a-pyrone ; _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 19.263(10) _cell_length_b 3.886(3) _cell_length_c 5.902(3) _cell_measurement_reflns_used 21 _cell_measurement_temperature 150.0(2) _cell_measurement_theta_max 16 _cell_measurement_theta_min 14 _cell_volume 441.8(5) _computing_cell_refinement 'Stoe DIF4 (Stoe & Cie, 1990a)' _computing_data_collection 'Stoe DIF4 (Stoe & Cie, 1990a)' _computing_data_reduction 'Stoe REDU4 (Stoe & Cie, 1990b)' _computing_molecular_graphics ; SHELXTL/PC (Sheldrick, 1992) and CAMERON (Pearce & Watkin, 1993) ; _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 150.0(2) _diffrn_measurement_device 'Stoe Stadi-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0117 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 703 _diffrn_reflns_theta_max 30.07 _diffrn_reflns_theta_min 4.05 _diffrn_standards_decay_% none _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.444 _exptl_crystal_description Cylinder _exptl_crystal_F_000 200 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _refine_diff_density_max 0.327 _refine_diff_density_min -0.273 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.(2) _refine_ls_extinction_coef 0.04(2) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.242 _refine_ls_goodness_of_fit_obs 1.251 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 81 _refine_ls_number_reflns 698 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.718 _refine_ls_restrained_S_obs 1.250 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_obs 0.0470 _refine_ls_shift/esd_max -0.006 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0978P)^2^ + 0.0994P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_all 0.2149 _refine_ls_wR_factor_obs 0.1535 _reflns_number_observed 660 _reflns_number_total 703 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file ha1121.cif _[local]_cod_data_source_block pyrone _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 'Orthorhombic' changed to 'orthorhombic' 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_original_cell_volume 441.9(5) _cod_database_code 2010290 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' 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 0.0239(8) 0.0379(10) 0.0298(10) -0.0010(7) 0.0034(7) 0.0055(8) C2 0.0258(9) 0.0289(10) 0.0272(11) -0.0026(8) -0.0011(9) -0.0009(10) O2 0.0421(10) 0.0476(12) 0.0319(10) -0.0011(9) -0.0074(10) 0.0085(10) C3 0.0227(9) 0.0268(10) 0.0362(14) -0.0034(7) 0.0030(10) -0.0024(11) C4 0.0336(11) 0.0273(10) 0.0319(12) -0.0045(9) 0.0102(11) 0.0010(10) C5 0.0402(13) 0.0315(11) 0.0298(12) 0.0004(10) 0.0001(11) 0.0072(11) C6 0.0269(10) 0.0348(11) 0.0354(14) 0.0034(9) -0.0011(10) 0.0068(12) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 0.31953(9) 0.2080(5) 0.2260(3) 0.0305(5) Uani d . 1 . O C2 0.38637(12) 0.0882(6) 0.2600(5) 0.0273(5) Uani d . 1 . C O2 0.39611(12) -0.0760(6) 0.4306(4) 0.0405(6) Uani d . 1 . O C3 0.43614(11) 0.1769(6) 0.0879(5) 0.0286(6) Uani d . 1 . C H3 0.4855(17) 0.084(7) 0.099(8) 0.025(8) Uiso d . 1 . H C4 0.41688(13) 0.3492(6) -0.0982(5) 0.0309(6) Uani d . 1 . C H4 0.459(3) 0.402(12) -0.210(12) 0.069(15) Uiso d . 1 . H C5 0.34675(15) 0.4558(7) -0.1286(5) 0.0339(6) Uani d . 1 . C H5 0.340(3) 0.584(10) -0.246(11) 0.048(12) Uiso d . 1 . H C6 0.30114(14) 0.3809(7) 0.0352(5) 0.0324(6) Uani d . 1 . C H6 0.256(2) 0.474(10) 0.027(9) 0.045(11) Uiso d . 1 . H 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 O1 C6 . 1.358(3) y O1 C2 . 1.384(3) y C2 O2 . 1.207(4) y C2 C3 . 1.439(4) y C3 C4 . 1.339(4) y C3 H3 . 1.02(3) n C4 C5 . 1.424(4) y C4 H4 . 1.07(6) n C5 C6 . 1.338(4) y C5 H5 . 0.86(6) n C6 H6 . 0.95(4) n loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C6 O1 C2 122.0(2) y O2 C2 O1 116.3(2) y O2 C2 C3 127.8(2) y O1 C2 C3 115.9(2) y C4 C3 C2 121.0(2) y C4 C3 H3 119.(2) n C2 C3 H3 120.(2) n C3 C4 C5 120.8(2) y C3 C4 H4 113.(3) n C5 C4 H4 126.(3) n C6 C5 C4 117.9(3) y C6 C5 H5 128.(3) n C4 C5 H5 114.(3) n C5 C6 O1 122.4(2) y C5 C6 H6 119.(3) n O1 C6 H6 118.(3) n 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 O1 C2 O2 -176.6(2) y C6 O1 C2 C3 3.8(4) y O2 C2 C3 C4 177.1(3) y O1 C2 C3 C4 -3.4(4) y C2 C3 C4 C5 1.4(4) y C3 C4 C5 C6 0.5(4) y C4 C5 C6 O1 -0.2(4) y C2 O1 C6 C5 -2.1(4) y _journal_paper_doi 10.1107/S0108270194007225