#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200807.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_2200807 loop_ _publ_author_name 'Lutz, Martin' _publ_section_title ; Maleic anhydride, redetermination at 130K ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1136 _journal_page_last o1138 _journal_paper_doi 10.1107/S1600536801017962 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C4 H2 O3' _chemical_formula_moiety 'C4 H2 O3' _chemical_formula_sum 'C4 H2 O3' _chemical_formula_weight 98.06 _chemical_melting_point 328 _chemical_name_common 'maleic anhydride' _chemical_name_systematic ; 2,5-furandione ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.03170(10) _cell_length_b 11.0201(2) _cell_length_c 5.33230(10) _cell_measurement_reflns_used 4665 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 1.0 _cell_volume 413.200(12) _computing_cell_refinement 'HKL2000 (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction ; EvalCCD (Duisenberg, 1998) for obtaining the X-ray intensities and SORTAV (Blessing, 1997) for scaling and merging of the X-ray intensities ; _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'manual editing of SHELXL97 output' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution ; coordinates taken from the literature (Marsh, 1962). ; _diffrn_ambient_temperature 130(2) _diffrn_measured_fraction_theta_full .954 _diffrn_measured_fraction_theta_max .954 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ; The intensity data were collected in 4 sets. Set 1 was performed as a combination of 0.5 degrees \f- and \w-scans with an exposure time of 3 sec/frame. Sets 2-4 were 1 degree \f- and \w-scans with exposure times of 15, 55, and 120 sec/frame, respectively. The detector distances were 35 mm for sets 1 and 2, 45 mm for set 3, and 50 mm for set 4. ; _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .049 _diffrn_reflns_av_sigmaI/netI .059 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 21016 _diffrn_reflns_theta_full 41.6 _diffrn_reflns_theta_max 41.6 _diffrn_reflns_theta_min 3.4 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .14 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.576 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 200 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .24 _refine_diff_density_max .30 _refine_diff_density_min -.19 _refine_ls_extinction_coef .050(13) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref .93 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1564 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .93 _refine_ls_R_factor_all .031 _refine_ls_R_factor_gt .027 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/\s^2^(Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .070 _reflns_number_gt 1351 _reflns_number_total 1564 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ya6070.cif _cod_data_source_block I _cod_database_code 2200807 _cod_database_fobs_code 2200807 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 O1 .17378(7) .11746(5) .52620(9) .02156(9) Uani d . 1 . . O C2 .18203(9) .20519(5) .33955(11) .01989(10) Uani d . 1 . . C C3 .06114(10) .16553(6) .12852(12) .02140(10) Uani d . 1 . . C C4 -.01722(9) .05968(6) .19086(13) .02218(11) Uani d . 1 . . C C5 .05028(9) .02744(6) .44547(13) .02133(10) Uani d . 1 . . C O6 .27562(9) .29519(5) .36468(12) .03037(12) Uani d . 1 . . O O7 .01509(10) -.05820(5) .57568(13) .03207(13) Uani d . 1 . . O H8 .059(2) .2025(11) -.026(3) .041(4) Uiso d . 1 . . H H9 -.094(3) .0129(15) .096(4) .052(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 .02012(16) .02677(18) .01779(16) .00022(16) -.00321(15) -.00087(15) C2 .01909(19) .02145(19) .0191(2) -.00017(17) -.00076(18) -.00337(18) C3 .0238(2) .0229(2) .0175(2) .00111(19) -.0040(2) -.00161(19) C4 .0208(2) .0237(2) .0221(2) -.00069(19) -.00517(19) -.00401(19) C5 .0191(2) .0218(2) .0230(2) .00138(17) .0002(2) .00050(19) O6 .0307(2) .0268(2) .0336(3) -.00836(19) -.0023(2) -.0061(2) O7 .0337(3) .0269(2) .0355(3) -.0002(2) .0019(2) .0093(2) 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 O1 C2 . . 107.56(5) yes O6 C2 O1 . . 121.28(6) yes O6 C2 C3 . . 130.30(6) yes O1 C2 C3 . . 108.42(5) yes O6 C2 O7 . 2_554 96.24(5) no O1 C2 O7 . 2_554 89.42(4) no C3 C2 O7 . 2_554 83.82(4) no O6 C2 O7 . 3_556 2.61(4) no O1 C2 O7 . 3_556 122.95(4) no C3 C2 O7 . 3_556 128.56(4) no O7 C2 O7 2_554 3_556 98.125(17) no C4 C3 C2 . . 107.89(6) yes C4 C3 H8 . . 127.3(9) yes C2 C3 H8 . . 124.0(9) yes C3 C4 C5 . . 107.83(5) yes C3 C4 H9 . . 127.4(12) yes C5 C4 H9 . . 124.7(12) yes O7 C5 O1 . . 120.87(7) yes O7 C5 C4 . . 130.85(7) yes O1 C5 C4 . . 108.27(5) yes O7 C5 O6 . 3_456 100.91(5) no O1 C5 O6 . 3_456 80.11(4) no C4 C5 O6 . 3_456 86.87(4) no O7 C5 O6 . 2 28.48(4) no O1 C5 O6 . 2 104.33(4) no C4 C5 O6 . 2 138.84(4) no O6 C5 O6 3_456 2 123.39(2) no C2 O6 C5 . 3_556 162.50(5) no C2 O6 C5 . 2_554 54.80(4) no C5 O6 C5 3_556 2_554 122.32(2) no C5 O7 C2 . 2 123.13(5) no C5 O7 C2 . 3_456 59.44(4) no C2 O7 C2 2 3_456 140.56(2) no 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 C5 . 1.3869(8) yes O1 C2 . 1.3888(8) yes C2 O6 . 1.1978(8) yes C2 C3 . 1.4764(9) yes C2 O7 2_554 3.0232(9) no C2 O7 3_556 4.5632(8) no C3 C4 . 1.3322(9) yes C3 H8 . .917(16) yes C4 C5 . 1.4814(9) yes C4 H9 . .900(19) yes C5 O7 . 1.1975(8) yes C5 O6 3_456 2.9284(8) no C5 O6 2 4.3746(9) no O6 C5 3_556 2.9284(8) no O6 C5 2_554 4.3746(9) no O7 C2 2 3.0232(9) no O7 C2 3_456 4.5632(8) no 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C5 O1 C2 O6 . . 178.07(6) no C5 O1 C2 C3 . . -1.68(7) no C5 O1 C2 O7 . 2_554 -84.97(5) no C5 O1 C2 O7 . 3_556 175.71(4) no O6 C2 C3 C4 . . -178.78(7) no O1 C2 C3 C4 . . .95(7) no O7 C2 C3 C4 2_554 . 88.27(5) no O7 C2 C3 C4 3_556 . -176.26(4) no C2 C3 C4 C5 . . .15(7) no C2 O1 C5 O7 . . -178.45(6) no C2 O1 C5 C4 . . 1.77(7) no C2 O1 C5 O6 . 3_456 -81.58(4) no C2 O1 C5 O6 . 2 156.27(4) no C3 C4 C5 O7 . . 179.05(8) no C3 C4 C5 O1 . . -1.20(7) no C3 C4 C5 O6 . 3_456 77.32(5) no C3 C4 C5 O6 . 2 -141.88(5) no O1 C2 O6 C5 . 3_556 12.7(2) no C3 C2 O6 C5 . 3_556 -167.59(14) no O7 C2 O6 C5 2_554 3_556 -80.42(18) no O7 C2 O6 C5 3_556 3_556 143.2(10) no O1 C2 O6 C5 . 2_554 99.17(7) no C3 C2 O6 C5 . 2_554 -81.13(7) no O7 C2 O6 C5 2_554 2_554 6.04(2) no O7 C2 O6 C5 3_556 2_554 -130.3(8) no O1 C5 O7 C2 . 2 -47.80(9) no C4 C5 O7 C2 . 2 131.92(7) no O6 C5 O7 C2 3_456 2 -132.73(4) no O6 C5 O7 C2 2 2 12.37(4) no O1 C5 O7 C2 . 3_456 85.48(6) no C4 C5 O7 C2 . 3_456 -94.80(8) no O6 C5 O7 C2 3_456 3_456 .556(16) no O6 C5 O7 C2 2 3_456 145.65(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 7923