#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003725.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_2003725
loop_
_publ_author_name
'Yoon, M.'
'Kim, Y. H.'
'Cho, D. W.'
'Suh, I.-H.'
'Lee, J.-H.'
'Ryu, B.-Y.'
'Park, J.-R.'
_publ_section_title
;
 2,3-Diphenylmaleic Anhydride, an Analogue of cis-Stilbene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1374
_journal_page_last               1377
_journal_paper_doi               10.1107/S0108270194013892
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Acetone
_chemical_formula_sum            'C16 H10 O3'
_chemical_formula_weight         250.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.959(3)
_cell_length_b                   13.339(3)
_cell_length_c                   19.684(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      9.8
_cell_volume                     4978.0(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  none
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3877
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.0897
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     423
_refine_ls_number_reflns         2574
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0657
_reflns_number_observed          2574
_reflns_number_total             3861
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            ta1003.cif
_cod_data_source_block           ta1003a
_cod_original_cell_volume        4977.8(5)
_cod_database_code               2003725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .1742(4) .1146(5) .1942(4) .086(6)
O(2) .0825(4) .0853(5) .2622(4) .075(5)
O(3) .0197(3) .0498(6) .3569(4) .084(6)
C(1) .1545(6) .0881(7) .2477(5) .063(7)
C(2) .1940(4) .0552(6) .3084(4) .045(5)
C(3) .1476(4) .0282(6) .3567(4) .043(5)
C(4) .0754(5) .0517(7) .3293(6) .060(7)
C(11) .2715(4) .0646(6) .3131(4) .046(6)
C(12) .3145(6) .0453(7) .2572(6) .060(7)
C(13) .3874(6) .0566(8) .2640(6) .070(8)
C(14) .4164(6) .0872(8) .3233(7) .075(8)
C(15) .3740(5) .1074(9) .3794(6) .073(8)
C(16) .3025(5) .0962(8) .3743(5) .062(7)
C(21) .1565(4) -.0194(7) .4223(4) .049(6)
C(22) .2019(5) -.0997(8) .4296(6) .055(6)
C(23) .2087(6) -.1483(9) .4920(7) .074(8)
C(24) .1744(7) -.1103(10) .5489(6) .079(9)
C(25) .1298(6) -.0312(10) .5441(6) .074(8)
C(26) .1205(5) .0141(9) .4797(6) .064(7)
H(12) .289(5) .010(7) .229(5) .102(45)
H(13) .410(3) .037(5) .226(3) .013(18)
H(14) .468(5) .098(6) .331(4) .071(29)
H(15) .396(4) .142(6) .421(4) .065(26)
H(16) .269(4) .110(5) .413(3) .040(22)
H(22) .222(5) -.130(7) .394(5) .090(41)
H(23) .241(6) -.200(8) .493(6) .134(50)
H(24) .176(5) -.156(7) .593(5) .088(33)
H(25) .097(7) .007(9) .579(6) .163(59)
H(26) .094(4) .064(6) .468(4) .058(32)
O(1') .6549(4) .2052(5) .6719(3) .074(5)
O(2') .5705(4) .1781(5) .7498(3) .067(5)
O(3') .4643(4) .1544(5) .7987(3) .083(5)
C(1') .5949(6) .1896(7) .6842(5) .063(7)
C(2') .5321(5) .1808(6) .6372(4) .043(5)
C(3') .4749(5) .1669(6) .6761(4) .050(6)
C(4') .4979(6) .1649(7) .7488(5) .060(6)
C(11') .5411(4) .1961(7) .5643(4) .044(5)
C(12') .5968(5) .1502(7) .5304(4) .054(6)
C(13') .6050(5) .1655(8) .4602(5) .066(7)
C(14') .5591(6) .2287(9) .4263(5) .065(7)
C(15') .5040(5) .2745(8) .4590(4) .056(6)
C(16') .4955(5) .2571(7) .5277(4) .050(6)
C(21') .4006(5) .1528(6) .6576(4) .047(6)
C(22') .3817(5) .1020(8) .5988(5) .053(6)
C(23') .3127(6) .0921(8) .5804(5) .067(8)
C(24') .2605(6) .1307(9) .6207(7) .080(9)
C(25') .2763(6) .1790(9) .6806(7) .082(9)
C(26') .3467(6) .1898(7) .6996(5) .068(7)
H(12') .629(4) .098(6) .560(4) .059(24)
H(13') .654(4) .147(5) .435(3) .041(20)
H(14') .567(4) .233(5) .387(3) .024(22)
H(15') .473(6) .328(8) .430(5) .129(41)
H(16') .463(3) .295(4) .555(3) .005(15)
H(22') .417(3) .076(5) .569(3) .029(20)
H(23') .301(3) .051(5) .548(3) .022(20)
H(24') .211(4) .129(5) .606(4) .048(25)
H(25') .246(6) .212(9) .717(6) .159(56)
H(26') .360(4) .232(6) .741(4) .066(28)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) O(2) 120.3(9) yes
O(1) C(1) C(2) 130.9(10) yes
O(2) C(4) O(3) 121.6(9) yes
O(2) C(1) C(2) 108.8(9) yes
O(2) C(4) C(3) 108.5(8) yes
O(3) C(4) C(3) 129.8(10) yes
C(1) O(2) C(4) 107.2(7) yes
C(1) C(2) C(3) 108.6(8) yes
C(1) C(2) C(11) 122.0(9) yes
C(2) C(3) C(4) 106.6(8) yes
C(2) C(3) C(21) 132.1(8) yes
C(2) C(11) C(12) 121.2(9) yes
C(2) C(11) C(16) 119.6(8) yes
C(3) C(2) C(11) 129.0(8) yes
C(3) C(21) C(22) 120.4(8) yes
C(3) C(21) C(26) 121.6(8) yes
C(4) C(3) C(21) 121.1(8) yes
C(11) C(12) C(13) 118.9(11) yes
C(11) C(16) C(15) 120.7(10) yes
C(12) C(11) C(16) 119.2(9) yes
C(12) C(13) C(14) 121.2(11) yes
C(13) C(14) C(15) 120.5(10) yes
C(14) C(15) C(16) 119.6(10) yes
C(21) C(22) C(23) 120.7(11) yes
C(21) C(26) C(25) 121.9(11) yes
C(22) C(21) C(26) 118.0(10) yes
C(22) C(23) C(24) 119.7(11) yes
C(23) C(24) C(25) 121.3(12) yes
C(24) C(25) C(26) 118.1(12) yes
O(1') C(1') O(2') 122.3(9) yes
O(1') C(1') C(2') 130.2(10) yes
O(2') C(4') O(3') 122.7(9) yes
O(2') C(1') C(2') 107.5(9) yes
O(2') C(4') C(3') 107.4(8) yes
O(3') C(4') C(3') 129.9(10) yes
C(1') O(2') C(4') 109.5(7) yes
C(1') C(2') C(3') 107.4(8) yes
C(1') C(2') C(11') 119.9(8) yes
C(2') C(3') C(4') 108.2(8) yes
C(2') C(3') C(21') 130.8(8) yes
C(2') C(11') C(12') 119.9(8) yes
C(2') C(11') C(16') 121.3(8) yes
C(3') C(2') C(11') 132.5(8) yes
C(3') C(21') C(22') 121.2(8) yes
C(3') C(21') C(26') 120.5(9) yes
C(4') C(3') C(21') 121.0(8) yes
C(11') C(12') C(13') 119.4(9) yes
C(11') C(16') C(15') 122.3(9) yes
C(12') C(11') C(16') 118.8(8) yes
C(12') C(13') C(14') 119.6(10) yes
C(13') C(14') C(15') 121.6(9) yes
C(14') C(15') C(16') 118.2(10) yes
C(21') C(22') C(23') 121.2(10) yes
C(21') C(26') C(25') 120.2(11) yes
C(22') C(21') C(26') 118.3(9) yes
C(22') C(23') C(24') 120.2(11) yes
C(23') C(24') C(25') 121.0(11) yes
C(24') C(25') C(26') 119.1(11) yes
H(12) C(12) C(11) 106(6) no
H(12) C(12) C(13) 132(7) no
H(13) C(13) C(12) 111(4) no
H(13) C(13) C(14) 128(4) no
H(14) C(14) C(13) 126(5) no
H(14) C(14) C(15) 114(5) no
H(15) C(15) C(14) 118(5) no
H(15) C(15) C(16) 121(5) no
H(16) C(16) C(11) 116(4) no
H(16) C(16) C(15) 123(4) no
H(23) C(23) C(22) 116(8) no
H(23) C(23) C(24) 124(8) no
H(22) C(22) C(21) 122(6) no
H(22) C(22) C(23) 116(6) no
H(24) C(24) C(23) 116(5) no
H(24) C(24) C(25) 121(5) no
H(25) C(25) C(24) 135(7) no
H(25) C(25) C(26) 107(7) no
H(26) C(26) C(21) 108(6) no
H(26) C(26) C(25) 130(6) no
H(12') C(12') C(11') 117(4) no
H(12') C(12') C(13') 124(4) no
H(13') C(13') C(12') 121(4) no
H(13') C(13') C(14') 117(4) no
H(14') C(14') C(13') 114(6) no
H(14') C(14') C(15') 125(6) no
H(15') C(15') C(14') 117(6) no
H(15') C(15') C(16') 124(6) no
H(16') C(16') C(11') 114(3) no
H(16') C(16') C(15') 123(3) no
H(23') C(23') C(22') 120(5) no
H(23') C(23') C(24') 118(5) no
H(22') C(22') C(21') 120(4) no
H(22') C(22') C(23') 118(4) no
H(24') C(24') C(23') 121(5) no
H(24') C(24') C(25') 118(5) no
H(25') C(25') C(24') 133(7) no
H(25') C(25') C(26') 108(7) no
H(26') C(26') C(21') 119(5) no
H(26') C(26') C(25') 121(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.170(10) yes
O(2) C(1) 1.390(10) yes
O(2) C(4) 1.400(10) yes
O(3) C(4) 1.190(10) yes
C(1) C(2) 1.480(10) yes
C(2) C(3) 1.340(10) yes
C(2) C(11) 1.480(10) yes
C(3) C(4) 1.500(10) yes
C(3) C(21) 1.450(10) yes
C(11) C(12) 1.390(10) yes
C(11) C(16) 1.410(10) yes
C(12) C(13) 1.400(10) yes
C(13) C(14) 1.350(10) yes
C(14) C(15) 1.39(2) yes
C(15) C(16) 1.370(10) yes
C(21) C(22) 1.380(10) yes
C(21) C(26) 1.390(10) yes
C(22) C(23) 1.400(10) yes
C(23) C(24) 1.39(2) yes
C(24) C(25) 1.36(2) yes
C(25) C(26) 1.420(10) yes
O(1') C(1') 1.180(10) yes
O(2') C(1') 1.380(10) yes
O(2') C(4') 1.390(10) yes
O(3') C(4') 1.180(10) yes
C(1') C(2') 1.510(10) yes
C(2') C(3') 1.340(10) yes
C(2') C(11') 1.460(10) yes
C(3') C(4') 1.500(10) yes
C(3') C(21') 1.470(10) yes
C(11') C(12') 1.390(10) yes
C(11') C(16') 1.390(10) yes
C(12') C(13') 1.410(10) yes
C(13') C(14') 1.380(10) yes
C(14') C(15') 1.370(10) yes
C(15') C(16') 1.380(10) yes
C(21') C(22') 1.390(10) yes
C(21') C(26') 1.410(10) yes
C(22') C(23') 1.360(10) yes
C(23') C(24') 1.37(2) yes
C(24') C(25') 1.38(2) yes
C(25') C(26') 1.390(10) yes
C(12) H(12) .88(9) no
C(13) H(13) .90(6) no
C(14) H(14) 1.00(9) no
C(15) H(15) 1.03(8) no
C(16) H(16) 1.00(7) no
C(22) H(22) .89(9) no
C(23) H(23) .91(11) no
C(24) H(24) 1.06(9) no
C(25) H(25) 1.06(12) no
C(26) H(26) .86(8) no
C(12') H(12') 1.10(7) no
C(13') H(13') 1.08(7) no
C(14') H(14') .79(6) no
C(15') H(15') 1.08(10) no
C(16') H(16') .97(5) no
C(22') H(22') .96(6) no
C(23') H(23') .88(6) no
C(24') H(24') .99(7) no
C(25') H(25') 1.02(12) no
C(26') H(26') 1.02(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
_geom_torsion_publ_flag
C(1) C(2) C(3) C(4) -4.6(7) yes
C(1) C(2) C(11) C(12) -39.4(9) yes
C(1) C(2) C(11) C(16) 138.8(12) yes
C(1) C(2) C(3) C(21) 172.2(13) yes
C(2) C(3) C(21) C(22) -43.3(10) yes
C(2) C(3) C(21) C(26) 136.2(14) yes
C(3) C(2) C(11) C(12) 148.4(13) yes
C(3) C(2) C(11) C(16) -33.4(9) yes
C(4) C(3) C(2) C(11) 168.4(12) yes
C(4) C(3) C(21) C(22) 133.1(12) yes
C(11) C(2) C(3) O(2) 171.1(10) yes
C(11) C(2) C(3) C(1) 173.0(12) yes
C(11) C(2) C(3) C(21) -14.8(8) yes
C(1') C(2') C(3') C(4') -0.8(8) yes
C(1') C(2') C(11') C(12') 46.3(9) yes
C(1') C(2') C(11') C(16') -132.8(12) yes
C(1') C(2') C(3') C(21') -179.3(13) yes
C(2') C(3') C(21') C(22') 34.0(10) yes
C(2') C(3') C(21') C(26') -146.7(14) yes
C(3') C(2') C(11') C(12') -140.1(14) yes
C(3') C(2') C(11') C(16') 40.8(10) yes
C(4') C(3') C(2') C(11') -174.8(13) yes
C(4') C(3') C(21') C(22') -144.5(13) yes
C(11') C(2') C(3') O(2') -174.8(11) yes
C(11') C(2') C(3') C(1') -174.2(14) yes
C(11') C(2') C(3') C(21') 6.5(9) yes
