#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210663.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_2210663
loop_
_publ_author_name
'Shan Liu'
'Hong-Jun Zhu'
'Wei Zheng'
'Rui Liu'
'Shui-Ping Deng'
_publ_section_title
;
 2,5-Dibenzoylterephthalic acid acetic acid disolvate
;
_journal_coeditor_code           HK2134
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4723
_journal_page_last               o4724
_journal_paper_doi               10.1107/S1600536806038827
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_moiety         'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_sum            'C26 H22 O10'
_chemical_formula_weight         494.44
_chemical_name_systematic
;
2,5-Dibenzoylterephthalic acid acetic acid disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.60(3)
_cell_angle_beta                 78.92(3)
_cell_angle_gamma                83.76(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6380(11)
_cell_length_b                   9.889(2)
_cell_length_c                   11.387(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     611.0(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2388
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.09P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                1453
_reflns_number_total             2388
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2134.cif
_cod_data_source_block           I
_cod_database_code               2210663
_cod_database_fobs_code          2210663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
O O1 0.4308(4) 0.7611(2) 0.46037(19) 0.0714(6) Uani d . 1
O O2 0.2457(3) 0.34137(19) 0.76825(16) 0.0561(5) Uani d . 1
H H2B 0.3492 0.3286 0.8116 0.084 Uiso calc R 1
O O3 0.4262(4) 0.53679(19) 0.69827(17) 0.0576(5) Uani d . 1
C C1 0.2532(6) 0.9244(3) 0.6413(3) 0.0591(8) Uani d . 1
H H1A 0.4086 0.9381 0.5979 0.071 Uiso calc R 1
C C2 0.1484(7) 1.0088(3) 0.7233(3) 0.0716(9) Uani d . 1
H H2A 0.2333 1.0789 0.7360 0.086 Uiso calc R 1
C C3 -0.0811(7) 0.9900(3) 0.7866(3) 0.0787(11) Uani d . 1
H H3A -0.1526 1.0486 0.8409 0.094 Uiso calc R 1
C C4 -0.2075(6) 0.8847(4) 0.7704(3) 0.0722(9) Uani d . 1
H H4A -0.3620 0.8713 0.8150 0.087 Uiso calc R 1
C C5 -0.1023(5) 0.7988(3) 0.6870(2) 0.0539(7) Uani d . 1
H H5A -0.1870 0.7285 0.6746 0.065 Uiso calc R 1
C C6 0.1294(5) 0.8190(2) 0.6227(2) 0.0431(6) Uani d . 1
C C7 0.2782(4) 0.4523(3) 0.6933(2) 0.0435(6) Uani d . 1
C C8 0.2459(5) 0.7322(3) 0.5315(2) 0.0457(6) Uani d . 1
C C9 0.1213(4) 0.6080(3) 0.5193(2) 0.0408(6) Uani d . 1
C C10 0.1316(4) 0.4806(2) 0.5944(2) 0.0409(6) Uani d . 1
C C11 0.0101(5) 0.3752(3) 0.5741(2) 0.0455(6) Uani d . 1
H H11A 0.0169 0.2904 0.6248 0.055 Uiso calc R 1
O O4 0.5524(4) 0.2728(2) 0.9206(2) 0.0761(7) Uani d . 1
O O5 0.6987(4) 0.4786(2) 0.87190(18) 0.0693(6) Uani d . 1
H H5B 0.6101 0.4875 0.8213 0.104 Uiso calc R 1
C C12 0.8432(6) 0.3204(4) 1.0292(3) 0.0746(9) Uani d . 1
H H12A 0.7463 0.2844 1.1051 0.112 Uiso calc R 1
H H12B 0.9158 0.4006 1.0380 0.112 Uiso calc R 1
H H12C 0.9682 0.2516 1.0054 0.112 Uiso calc R 1
C C13 0.6874(5) 0.3584(3) 0.9348(2) 0.0550(7) Uani d . 1
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'
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
C7 O2 H2B . . 109.5
C2 C1 C6 . . 120.5(3)
C2 C1 H1A . . 119.8
C6 C1 H1A . . 119.8
C3 C2 C1 . . 120.0(3)
C3 C2 H2A . . 120.0
C1 C2 H2A . . 120.0
C2 C3 C4 . . 120.6(3)
C2 C3 H3A . . 119.7
C4 C3 H3A . . 119.7
C3 C4 C5 . . 119.6(3)
C3 C4 H4A . . 120.2
C5 C4 H4A . . 120.2
C6 C5 C4 . . 119.4(3)
C6 C5 H5A . . 120.3
C4 C5 H5A . . 120.3
C1 C6 C5 . . 119.8(3)
C1 C6 C8 . . 118.9(2)
C5 C6 C8 . . 121.3(2)
O3 C7 O2 . . 123.6(2)
O3 C7 C10 . . 119.6(2)
O2 C7 C10 . . 116.8(2)
O1 C8 C6 . . 122.5(2)
O1 C8 C9 . . 118.3(2)
C6 C8 C9 . . 119.0(2)
C11 C9 C10 2_566 . 118.7(2)
C11 C9 C8 2_566 . 116.7(2)
C10 C9 C8 . . 124.6(2)
C11 C10 C9 . . 119.2(2)
C11 C10 C7 . . 118.8(2)
C9 C10 C7 . . 122.0(2)
C10 C11 C9 . 2_566 122.1(2)
C10 C11 H11A . . 119.0
C9 C11 H11A 2_566 . 119.0
C13 O5 H5B . . 109.5
C13 C12 H12A . . 109.5
C13 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C13 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
O4 C13 O5 . . 123.0(3)
O4 C13 C12 . . 119.4(3)
O5 C13 C12 . . 117.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C8 . 1.217(3)
O2 C7 . 1.270(3)
O2 H2B . 0.8200
O3 C7 . 1.259(3)
C1 C2 . 1.371(4)
C1 C6 . 1.383(3)
C1 H1A . 0.9300
C2 C3 . 1.369(5)
C2 H2A . 0.9300
C3 C4 . 1.380(5)
C3 H3A . 0.9300
C4 C5 . 1.393(4)
C4 H4A . 0.9300
C5 C6 . 1.386(4)
C5 H5A . 0.9300
C6 C8 . 1.477(4)
C7 C10 . 1.491(3)
C8 C9 . 1.520(3)
C9 C11 2_566 1.386(3)
C9 C10 . 1.392(3)
C10 C11 . 1.383(3)
C11 C9 2_566 1.386(3)
C11 H11A . 0.9300
O4 C13 . 1.250(3)
O5 C13 . 1.273(3)
O5 H5B . 0.8200
C12 C13 . 1.488(4)
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2B O4 0.8200 1.8200 2.633(3) 170.00 yes
O5 H5B O3 0.8200 1.8600 2.677(3) 171.00 yes
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
C6 C1 C2 C3 . . -0.7(4)
C1 C2 C3 C4 . . 1.3(5)
C2 C3 C4 C5 . . -1.4(5)
C3 C4 C5 C6 . . 1.0(5)
C2 C1 C6 C5 . . 0.2(4)
C2 C1 C6 C8 . . 178.6(3)
C4 C5 C6 C1 . . -0.4(4)
C4 C5 C6 C8 . . -178.7(3)
C1 C6 C8 O1 . . -10.6(4)
C5 C6 C8 O1 . . 167.8(3)
C1 C6 C8 C9 . . 174.2(2)
C5 C6 C8 C9 . . -7.4(4)
O1 C8 C9 C11 . 2_566 -76.2(3)
C6 C8 C9 C11 . 2_566 99.2(3)
O1 C8 C9 C10 . . 103.5(3)
C6 C8 C9 C10 . . -81.0(3)
C11 C9 C10 C11 2_566 . -0.3(4)
C8 C9 C10 C11 . . 180.0(2)
C11 C9 C10 C7 2_566 . 177.2(2)
C8 C9 C10 C7 . . -2.6(4)
O3 C7 C10 C11 . . 166.2(2)
O2 C7 C10 C11 . . -13.3(3)
O3 C7 C10 C9 . . -11.2(3)
O2 C7 C10 C9 . . 169.3(2)
C9 C10 C11 C9 . 2_566 0.3(4)
C7 C10 C11 C9 . 2_566 -177.2(2)
