#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007152.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_2007152 loop_ _publ_author_name 'Richard Goddard' 'Oliver Heinemann' 'Carl Kr\"uger' 'Ildik\'o Magd\'o' 'Franz Mark' 'Kurt Schaffner' _publ_section_title ; A Low-Temperature Phase of 2-Pyrrolidone ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 501 _journal_page_last 504 _journal_volume 54 _journal_year 1998 _chemical_formula_structural '(C3 H6) (N H) (C O)' _chemical_formula_sum 'C4 H7 N O' _chemical_formula_weight 85.11 _chemical_melting_point 12.0 _chemical_name_common pyrrolidone _chemical_name_systematic ; Pyrrolidin-2-one (1-aza-2-cyclopentanone) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.86(2) _cell_angle_beta 73.20(3) _cell_angle_gamma 73.44(3) _cell_formula_units_Z 2 _cell_length_a 4.901(2) _cell_length_b 6.246(2) _cell_length_c 7.748(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 173 _cell_measurement_theta_max 32.3 _cell_measurement_theta_min 16.6 _cell_volume 217.62(15) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1995)' _computing_data_reduction 'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 100 _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w-2\q scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0848 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1346 _diffrn_reflns_theta_max 29.92 _diffrn_reflns_theta_min 2.75 _diffrn_standards_decay_% 10.7 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 92 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.455 _refine_diff_density_min -0.362 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.228 _refine_ls_goodness_of_fit_obs 1.273 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 1259 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.228 _refine_ls_restrained_S_obs 1.273 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_obs .0664 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.1190P)^2^+0.0425P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.2059 _refine_ls_wR_factor_obs .1946 _reflns_number_observed 1057 _reflns_number_total 1259 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file cf1205.cif _[local]_cod_data_source_block manuscript _cod_original_cell_volume 217.62(13) _cod_database_code 2007152 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 .6869(3) .6959(2) .3528(2) .0345(4) Uani d . 1 . O N2 .8495(3) .3141(2) .3611(2) .0299(4) Uani d . 1 . N C1 .8789(3) .5163(3) .3075(2) .0255(4) Uani d . 1 . C C3 1.1197(4) .1325(3) .2970(3) .0351(4) Uani d . 1 . C C4 1.3088(4) .2387(3) .1406(2) .0331(4) Uani d . 1 . C C5 1.1884(3) .4890(3) .1815(2) .0291(4) Uani d . 1 . C H2 .684(7) .298(5) .456(4) .058(8) Uiso d . 1 . H H3A 1.078(6) .003(5) .262(4) .050(7) Uiso d . 1 . H H3B 1.216(5) .085(4) .391(4) .045(6) Uiso d . 1 . H H4A 1.283(6) .209(4) .030(3) .040(6) Uiso d . 1 . H H4B 1.533(6) .172(5) .133(3) .046(7) Uiso d . 1 . H H5A 1.185(6) .571(5) .068(4) .051(7) Uiso d . 1 . H H5B 1.297(5) .544(4) .248(3) .035(5) Uiso d . 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 O1 .0236(6) .0259(6) .0437(7) -.0012(4) .0007(5) .0003(5) N2 .0215(6) .0265(7) .0345(7) -.0044(5) .0004(5) .0022(5) C1 .0205(7) .0265(7) .0268(7) -.0052(5) -.0038(5) .0005(5) C3 .0279(8) .0249(8) .0421(10) -.0019(6) .0003(7) .0006(6) C4 .0269(8) .0303(8) .0326(8) -.0027(6) .0020(6) -.0028(6) C5 .0213(7) .0286(8) .0314(8) -.0058(5) .0005(5) -.0001(6) 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 C1 . 1.238(2) y N2 C1 . 1.335(2) y N2 C3 . 1.460(2) y C1 C5 . 1.518(2) y C3 C4 . 1.534(2) y C4 C5 . 1.526(2) y N1 O2 2_666 2.922(2) y 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' N N 0.0061 0.0033 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 N2 C3 . . 114.11(13) y O1 C1 N2 . . 125.90(14) y O1 C1 C5 . . 125.64(14) y N2 C1 C5 . . 108.46(13) y N2 C3 C4 . . 103.05(13) y C5 C4 C3 . . 104.30(13) y C1 C5 C4 . . 104.35(13) y C1 N2 O1 1_555 2_666 116.00(10) y C1 O1 N2 1_555 2_666 117.50(10) y