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###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Pyromellitic acid--dimethyl sulfoxide (1/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H6 O8, 2C2 H6 O S'
_chemical_formula_sum     'C14 H18 O10 S2'
_chemical_formula_iupac     'C10 H6 O8, 2C2 H6 O S'
_chemical_formula_weight     410.40
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.3770(10)
_cell_length_b     7.4240(10)
_cell_length_c     8.9340(10)
_cell_angle_alpha     80.070(10)
_cell_angle_beta     80.970(10)
_cell_angle_gamma     76.150(10)
_cell_volume     464.51(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     3.41
_cell_measurement_theta_max     14.16
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.50
_exptl_crystal_size_min     0.44
_exptl_crystal_density_diffrn     1.467
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     214
_exptl_absorpt_coefficient_mu     0.336
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens P4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1775
_diffrn_reflns_av_R_equivalents     0.0131
_diffrn_reflns_av_sigmaI/netI     0.0199
_diffrn_reflns_theta_min     2.33
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     3.61
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1634
_reflns_number_gt     1413
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0370
_refine_ls_R_factor_gt     0.0319
_refine_ls_wR_factor_gt     0.0838
_refine_ls_wR_factor_ref     0.0858
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_restrained_S_all     1.048
_refine_ls_number_reflns     1634
_refine_ls_number_parameters     129
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0447P)²+0.1816P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.261
_refine_diff_density_min     -0.236
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.129(10)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Siemens, 1996)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-Plus'
_computing_publication_material     'SHELXTL-Plus'
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 0.2108(2) 0.5497(3) 0.69190(18) 0.0595(5) Uani d . 1 . . O
    O2 0.4485(2) 0.6869(2) 0.59915(16) 0.0437(4) Uani d D 1 . . O
    O3 0.3879(2) 0.9808(2) 0.8045(2) 0.0560(5) Uani d . 1 . . O
    O4 0.6979(2) 0.8918(2) 0.80119(19) 0.0488(4) Uani d D 1 . . O
    C1 0.4108(3) 0.3836(2) 0.9479(2) 0.0282(4) Uani d . 1 . . C
    H1 0.3504 0.3054 0.9129 0.034 Uiso calc R 1 . . H
    C2 0.4291(2) 0.5529(2) 0.8586(2) 0.0263(4) Uani d . 1 . . C
    C3 0.5194(2) 0.6711(2) 0.9120(2) 0.0262(4) Uani d . 1 . . C
    C4 0.3499(3) 0.5982(3) 0.7087(2) 0.0308(4) Uani d . 1 . . C
    C5 0.5259(3) 0.8645(3) 0.8311(2) 0.0291(4) Uani d . 1 . . C
    S 0.11370(7) 0.68265(7) 0.33963(6) 0.0348(2) Uani d . 1 . . S
    O5 0.2693(2) 0.7812(2) 0.35311(16) 0.0396(4) Uani d . 1 . . O
    C6 -0.0921(3) 0.7997(4) 0.4438(3) 0.0492(6) Uani d . 1 . . C
    H6A -0.1130 0.9318 0.4084 0.059 Uiso calc R 1 . . H
    H6B -0.0772 0.7774 0.5507 0.059 Uiso calc R 1 . . H
    H6C -0.1979 0.7533 0.4288 0.059 Uiso calc R 1 . . H
    C7 0.0531(3) 0.7653(5) 0.1514(3) 0.0584(7) Uani d . 1 . . C
    H7A 0.1608 0.7298 0.0784 0.070 Uiso calc R 1 . . H
    H7B 0.0129 0.8994 0.1388 0.070 Uiso calc R 1 . . H
    H7C -0.0470 0.7114 0.1352 0.070 Uiso calc R 1 . . H
    H4O 0.706(4) 1.006(3) 0.753(3) 0.074(9) Uiso d D 1 . . H
    H2O 0.394(4) 0.711(4) 0.514(2) 0.069(8) Uiso d 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 0.0586(11) 0.0859(13) 0.0451(9) -0.0436(10) -0.0268(8) 0.0187(8)
    O2 0.0468(9) 0.0598(10) 0.0286(8) -0.0255(7) -0.0140(7) 0.0100(7)
    O3 0.0408(9) 0.0333(8) 0.0896(13) -0.0053(7) -0.0199(9) 0.0100(8)
    O4 0.0367(8) 0.0415(9) 0.0639(10) -0.0172(7) -0.0079(7) 0.0184(8)
    C1 0.0296(9) 0.0286(9) 0.0297(9) -0.0109(7) -0.0074(7) -0.0037(7)
    C2 0.0260(9) 0.0281(9) 0.0249(9) -0.0058(7) -0.0049(7) -0.0027(7)
    C3 0.0241(9) 0.0270(9) 0.0271(9) -0.0058(7) -0.0035(7) -0.0019(7)
    C4 0.0340(10) 0.0300(10) 0.0309(10) -0.0101(8) -0.0106(8) -0.0006(8)
    C5 0.0338(10) 0.0284(9) 0.0268(9) -0.0083(8) -0.0085(8) -0.0022(7)
    S 0.0308(3) 0.0348(3) 0.0403(3) -0.0112(2) -0.0069(2) -0.0015(2)
    O5 0.0396(8) 0.0463(8) 0.0368(8) -0.0230(7) -0.0141(6) 0.0116(6)
    C6 0.0403(13) 0.0620(15) 0.0441(13) -0.0106(11) -0.0004(10) -0.0088(11)
    C7 0.0398(13) 0.103(2) 0.0368(12) -0.0221(13) -0.0082(10) -0.0097(13)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 . 1.204(2) yes
    O2 C4 . 1.306(2) yes
    O2 H2O . 0.882(17) ?
    O3 C5 . 1.192(2) yes
    O4 C5 . 1.312(2) yes
    O4 H4O . 0.891(17) ?
    C1 C3 2_667 1.387(3) yes
    C1 C2 . 1.391(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.402(2) yes
    C2 C4 . 1.498(2) ?
    C3 C1 2_667 1.387(3) ?
    C3 C5 . 1.500(2) ?
    S O5 . 1.5310(14) ?
    S C6 . 1.769(2) ?
    S C7 . 1.776(2) ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
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
    C4 O2 H2O . . 110.2(18) ?
    C5 O4 H4O . . 114.1(19) ?
    C3 C1 C2 2_667 . 121.54(16) ?
    C3 C1 H1 2_667 . 119.2 ?
    C2 C1 H1 . . 119.2 ?
    C1 C2 C3 . . 119.17(16) ?
    C1 C2 C4 . . 117.31(15) ?
    C3 C2 C4 . . 123.52(16) ?
    C1 C3 C2 2_667 . 119.29(16) ?
    C1 C3 C5 2_667 . 118.11(15) ?
    C2 C3 C5 . . 122.29(16) ?
    O1 C4 O2 . . 123.88(17) ?
    O1 C4 C2 . . 121.85(17) ?
    O2 C4 C2 . . 114.21(16) ?
    O3 C5 O4 . . 124.79(18) ?
    O3 C5 C3 . . 122.84(17) ?
    O4 C5 C3 . . 112.28(15) ?
    O5 S C6 . . 106.04(10) ?
    O5 S C7 . . 104.63(10) ?
    C6 S C7 . . 98.92(12) ?
    S C6 H6A . . 109.5 ?
    S C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    S C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    S C7 H7A . . 109.5 ?
    S C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    S C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C3 C1 C2 C3 2_667 . . . -0.3(3) ?
    C3 C1 C2 C4 2_667 . . . 179.62(16) ?
    C1 C2 C3 C1 . . . 2_667 0.3(3) ?
    C4 C2 C3 C1 . . . 2_667 -179.63(16) ?
    C1 C2 C3 C5 . . . . -173.10(17) ?
    C4 C2 C3 C5 . . . . 6.9(3) ?
    C1 C2 C4 O1 . . . . 33.5(3) ?
    C3 C2 C4 O1 . . . . -146.5(2) ?
    C1 C2 C4 O2 . . . . -143.98(18) ?
    C3 C2 C4 O2 . . . . 36.0(3) ?
    C1 C3 C5 O3 2_667 . . . -117.2(2) ?
    C2 C3 C5 O3 . . . . 56.3(3) ?
    C1 C3 C5 O4 2_667 . . . 59.5(2) ?
    C2 C3 C5 O4 . . . . -126.99(19) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O2 H2O O5 . 0.882(17) 1.769(17) 2.647(2) 174(2) yes
    O4 H4O O5 2_676 0.891(17) 1.732(17) 2.622(2) 176(2) yes
    C6 H6B O1 . 0.96 2.71 3.391(3) 128 yes
    C6 H6C O1 2_566 0.96 2.68 3.386(4) 130 yes
    C7 H7C O1 2_566 0.96 2.67 3.379(4) 131 yes
data_global
_journal_date_recd_electronic     2003-01-06
_journal_date_accepted     2003-02-26
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2003
_journal_volume     59
_journal_issue      4
_journal_page_first     o205
_journal_page_last     o206
_journal_paper_category     FO
_publ_contact_author_name     'Zhi Min Jin'
_publ_contact_author_address
;
College of Pharmaceutical Sciences
Zhejiang University of Technology
Hangzhou 310014
People's Republic of China
;
_publ_contact_author_email     zimichem@sina.com
_publ_section_title
;
Ribbon of hydrogen-bonded rings in the 1:2 complex of pyromellitic acid
and dimethyl sulfoxide
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhi Min Jin'
;
College of Pharmaceutical Sciences
Zhejiang University of Technology
Hangzhou 310014
People's Republic of China
;
    'Yuan Jian Pan'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027
People's Republic of China
;
    'Liang Shen'
;
Department of Chemistry,
Hangzhou Teacher College,
Hangzhou 310012
People's Republic of China
;
    'Mei Chao Li'
;
College of Chemical Engineering
Zhejiang University of Technology
Hangzhou 310014
People's Republic of China
;
    'Mao Lin Hu'
;
Department of Chemistry,
Wenzhou Normal College,
Wenzhou
Zhejiang 325003
People's Republic of China
;
