Crystal structure of 2,3-dimethylmaleic anhydride: continuous chains of electrostatic attraction
Wiscons, Ren A.; Zeller, Matthias; Rowsell, Jesse L. C.; Acta Crystallographica Section E 71 (2015) 950–955; doi:10.1107/S2056989015013419

data_2240948
_publ_section_title
;
 Crystal structure of 2,3-dimethylmaleic anhydride: continuous chains of
 electrostatic attraction
;
_journal_coeditor_code           ZS2339
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1107/S2056989015013419
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C6 H6 O3'
_chemical_formula_sum            'C6 H6 O3'
_chemical_formula_weight         126.11
_chemical_name_common
;
2,3-Dimethylmaleic anhydride
;
_chemical_name_systematic
;
3,4-Dimethylfuran-2,5-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   8.5848(15)
_cell_length_c                   13.095(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.0753
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_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.479
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.3420P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1013
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_reflns_threshold_expression     I>2\s(I)
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_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              17126
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