Maleic anhydride, redetermination at 130K
Lutz, Martin; Acta Crystallographica Section E 57 (2001) o1136–o1138; doi:10.1107/S1600536801017962

data_2200807
_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