#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004403.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_2004403
loop_
_publ_author_name
'Yoneda, A.'
'Hakushi, T.'
'Newkome, G. R.'
'Matsushita, T.'
_publ_section_title
;
 trans-1,2-Bis(8-hydroxy-2-quinolinyl)ethene: Comparison with
 trans-Stilbene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              172
_journal_page_last               174
_journal_paper_doi               10.1107/S0108270195011450
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.25(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.380(7)
_cell_length_b                   4.650(4)
_cell_length_c                   16.040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      13.05
_cell_volume                     773.6(10)
_computing_cell_refinement       'Rigaku AFC7R software'
_computing_data_collection       'Rigaku AFC7R software'
_computing_data_reduction        'Rigaku AFC7R software'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_refinement  'DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1833
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      1.346
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       3.68605E-6
_refine_ls_extinction_method     'Lp secondary'
_refine_ls_goodness_of_fit_obs   2.45
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1078
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.48
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1078
_reflns_number_total             1740
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1043.cif
_cod_data_source_block           kh1043a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        773.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O1 .40640(10) .4602(3) 1.25654(7) 5.96(4)
N1 .37500(10) .3303(3) 1.09415(7) 3.37(3)
C1 .3068(2) .5840(4) 1.21170(10) 4.40(4)
C2 .2255(2) .7702(5) 1.24830(10) 5.81(6)
C3 .1242(2) .8970(4) 1.2016(2) 6.14(6)
C4 .1033(2) .8350(4) 1.1193(2) 5.42(5)
C5 .18570(10) .6421(3) 1.07960(10) 3.96(4)
C6 .28930(10) .5164(3) 1.12609(9) 3.49(3)
C7 .1730(2) .5604(4) .99490(10) 4.75(5)
C8 .2579(2) .3727(4) .96300(10) 4.25(4)
C9 .36010(10) .2605(3) 1.01407(9) 3.32(3)
C10 .45230(10) .0627(3) .97855(9) 3.57(4)
H1 .440(2) .328(5) 1.2220(10) 10.4(8)
H2 .243(2) .814(4) 1.3040(10) 7.0(5)
H3 .0690(10) 1.028(4) 1.2300(10) 6.9(5)
H4 .032(2) .917(4) 1.0870(10) 6.6(5)
H5 .1030(10) .639(3) .9589(10) 5.8(4)
H6 .2510(10) .304(3) .9043(9) 5.0(4)
H7 .4420(10) .019(3) .9194(9) 3.9(3)
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
O1 C1 C6 . . 119.0(2) yes
C6 N1 C9 . . 117.90(10) yes
N1 C9 C10 . . 118.60(10) yes
C9 C10 C10 . 3_657 124.4(2) yes
C10 C10 H7 3_657 . 118.1(8) yes
O1 C1 C2 . . 120.8(2) yes
C2 C1 C6 . . 120.2(2) yes
N1 C9 C8 . . 121.7(2) yes
C8 C9 C10 . . 119.70(10) yes
C9 C10 H7 . . 117.4(8) yes
C1 O1 H1 . . 105.0(10) no
C1 C2 H2 . . 116.0(10) no
C2 C3 C4 . . 121.2(2) no
C4 C3 H3 . . 121.0(10) no
C3 C4 H4 . . 122.0(10) no
C4 C5 C6 . . 119.2(2) no
C6 C5 C7 . . 116.0(2) no
N1 C6 C5 . . 124.20(10) no
C5 C7 C8 . . 119.9(2) no
C8 C7 H5 . . 119.8(10) no
C7 C8 H6 . . 122.4(8) no
C1 C2 C3 . . 120.3(2) no
C3 C2 H2 . . 122.0(10) no
C2 C3 H3 . . 117.0(10) no
C3 C4 C5 . . 119.8(2) no
C5 C4 H4 . . 118.0(10) no
C4 C5 C7 . . 124.8(2) no
N1 C6 C1 . . 116.60(10) no
C1 C6 C5 . . 119.2(2) no
C5 C7 H5 . . 120.4(10) no
C7 C8 C9 . . 120.3(2) no
C9 C8 H6 . . 117.3(8) no
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 C1 . 1.363(2) yes
N1 C6 . 1.355(2) yes
C1 C2 . 1.358(3) yes
C2 C3 . 1.397(3) yes
C4 C5 . 1.410(3) yes
C5 C7 . 1.412(2) yes
C8 C9 . 1.413(2) yes
C10 C10 3_657 1.319(3) yes
N1 C9 . 1.328(2) yes
C1 C6 . 1.414(2) yes
C3 C4 . 1.360(3) yes
C5 C6 . 1.411(2) yes
C7 C8 . 1.355(3) yes
C9 C10 . 1.459(2) yes
O1 H1 . 0.91(2) no
C2 H2 . 0.93(2) no
C3 H3 . 0.96(2) no
C4 H4 . 0.97(2) no
C7 H5 . 0.98(2) no
C8 H6 . 0.990(10) no
C10 H7 . 0.970(10) 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_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C6 N1 . . -0.3(2) yes
C8 C9 C10 C10 . 3_657 -177.1(2) yes
N1 C9 C10 C10 . 3_657 2.9(3) yes
C9 C10 C10 C9 3_657 3_657 180.0 yes
