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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000502.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_2000502
loop_
_publ_author_name
'Liu, H.'
'Wang, X.'
'Zhang, X.'
_publ_section_title
;
 Structure of the 1:1 complex of 6,6'-diquinolyl ether with
 5,5-diethylbarbituric acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2096
_journal_page_last               2098
_journal_paper_doi               10.1107/S010827019200828X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H24 N4 O4'
_chemical_formula_weight         456.51
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 105.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.565(2)
_cell_length_b                   17.750(2)
_cell_length_c                   10.959(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     4610.4(16)
_diffrn_measurement_device       'CAD-4 four-circle'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5384
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.75
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2657
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.60
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2657
_reflns_number_total             4548
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr0411.cif
_cod_data_source_block           cr0411_structure_1_of_1
_cod_original_cell_volume        4610.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000502
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .54456(9) .1666(2) .0807(2)
O2 .08310(10) .1581(2) .0483(3)
O3 .18260(10) .0204(2) -.1932(3)
O4 .27170(10) .1735(2) .1222(3)
N1 .69120(10) .2277(2) -.2129(2)
N11 .32600(10) .0670(2) -.1173(2)
N23 .22590(10) .0959(2) -.0341(3)
N25 .17690(10) .1643(2) .0853(3)
C2 .74310(10) .2018(2) -.1774(3)
C3 .76350(10) .1567(2) -.0702(4)
C4 .72930(10) .1392(2) .0050(3)
C5 .63410(10) .1508(2) .0427(3)
C6 .58100(10) .1783(2) .0037(3)
C7 .56310(10) .2225(2) -.1061(3)
C8 .59980(10) .2376(2) -.1768(3)
C9 .65550(10) .2100(2) -.1403(3)
C10 .67300(10) .1661(2) -.0294(3)
C12 .31340(10) .0238(2) -.2182(3)
C13 .3530(2) -.0017(2) -.2801(3)
C14 .40780(10) .0181(2) -.2337(3)
C15 .47960(10) .0910(2) -.0764(3)
C16 .49100(10) .1390(2) .0236(3)
C17 .44880(10) .1634(2) .0799(3)
C18 .39490(10) .1394(2) .0324(3)
C19 .38080(10) .0896(2) -.0724(3)
C20 .42400(10) .0659(2) -.1274(3)
C21 .12280(10) .0762(2) -.0782(3)
C22 .17890(10) .0619(2) -.1072(3)
C24 .22760(10) .1464(2) .0618(3)
C26 .12540(10) .1363(2) .0223(3)
C27 .0800(2) .1000(3) -.1991(4)
C28 .0968(2) .1685(3) -.2608(5)
C29 .1054(2) .0019(3) -.0205(4)
C30 .0957(6) -.0606(6) -.1040(10)
H2 .767(2) .213(2) -.229(3)
H23 .260(2) .087(2) -.054(3)
H25 .181(2) .201(2) .153(3)
H3 .802(2) .141(2) -.052(3)
H4 .743(2) .110(2) .086(3)
H5 .647(2) .126(2) .128(3)
H7 .526(2) .243(2) -.132(3)
H8 .586(2) .264(2) -.252(3)
H12 .274(2) .013(2) -.251(4)
H13 .340(2) -.029(2) -.360(3)
H15 .509(2) .080(2) -.121(3)
H17 .462(2) .196(2) .158(3)
H18 .366(2) .155(2) .069(3)
H271 .042(2) .106(2) -.173(3)
H272 .074(2) .053(2) -.262(3)
H281 .068(2) .180(2) -.330(3)
H282 .110(2) .209(2) -.197(3)
H283 .131(2) .159(2) -.279(3)
H291 .075(2) .014(2) .020(3)
H292 .136(2) -.012(2) .068(3)
H301 .077(2) -.101(2) -.056(3)
H302 .055(2) -.044(2) -.165(3)
H303 .099(2) -.086(2) -.118(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 O1 C16 117.5(2)
C2 N1 C9 118.0(3)
C12 N11 C19 117.9(3)
C22 N23 C24 126.2(4)
C24 N25 C26 125.9(3)
N1 C2 C3 123.6(4)
C2 C3 C4 119.8(3)
C3 C4 C10 118.6(3)
C6 C5 C10 119.3(4)
O1 C6 C5 118.2(3)
O1 C6 C7 119.5(3)
C5 C6 C7 122.1(3)
C6 C7 C8 119.4(4)
C7 C8 C9 120.7(4)
N1 C9 C8 118.6(3)
N1 C9 C10 122.1(3)
C8 C9 C10 119.3(3)
C4 C10 C5 122.8(4)
C4 C10 C9 118.0(3)
C5 C10 C9 119.3(3)
N11 C12 C13 123.7(3)
C12 C13 C14 118.9(3)
C13 C14 C20 120.1(3)
C16 C15 C20 119.5(3)
O1 C16 C15 123.7(4)
O1 C16 C17 114.4(3)
C15 C16 C17 121.8(3)
C16 C17 C18 119.5(3)
C17 C18 C19 120.9(3)
N11 C19 C18 118.9(3)
N11 C19 C20 122.5(3)
C18 C19 C20 118.6(3)
C14 C20 C15 123.4(3)
C14 C20 C19 116.8(3)
C15 C20 C19 119.8(3)
C22 C21 C26 113.8(3)
C22 C21 C27 108.9(4)
C22 C21 C29 107.5(3)
C26 C21 C27 109.0(4)
C26 C21 C29 105.2(3)
C27 C21 C29 112.7(3)
O3 C22 N23 119.9(3)
O3 C22 C21 121.4(4)
N23 C22 C21 118.7(3)
O4 C24 N23 121.3(3)
O4 C24 N25 122.1(4)
N23 C24 N25 116.6(3)
O2 C26 N25 120.2(3)
O2 C26 C21 121.3(3)
N25 C26 C21 118.6(3)
C21 C27 C28 114.2(3)
C21 C29 C30 114.7(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C6 1.399(4)
O1 C16 1.388(4)
O2 C26 1.211(5)
O3 C22 1.219(5)
O4 C24 1.212(5)
N1 C2 1.315(4)
N1 C9 1.367(5)
N11 C12 1.314(4)
N11 C19 1.365(4)
N23 C22 1.360(4)
N23 C24 1.375(5)
N25 C24 1.373(5)
N25 C26 1.366(4)
C2 C3 1.399(5)
C3 C4 1.359(6)
C4 C10 1.419(5)
C5 C6 1.352(5)
C5 C10 1.416(5)
C6 C7 1.406(5)
C7 C8 1.362(5)
C8 C9 1.409(4)
C9 C10 1.413(4)
C12 C13 1.400(5)
C13 C14 1.355(5)
C14 C20 1.411(4)
C15 C16 1.358(5)
C15 C20 1.407(4)
C16 C17 1.407(5)
C17 C18 1.358(4)
C18 C19 1.419(4)
C19 C20 1.414(5)
C21 C22 1.516(5)
C21 C26 1.522(5)
C21 C27 1.519(5)
C21 C29 1.569(6)
C27 C28 1.501(7)
C29 C30 1.410(10)
