#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4112340
loop_
_publ_author_name
'Jun Harada'
'Keiichiro Ogawa'
_publ_section_title
;
 X-ray Diffraction Analysis of Nonequilibrium States in Crystals:
 Observation of an Unstable Conformer in Flash-Cooled Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3539
_journal_page_last               3544
_journal_paper_doi               10.1021/ja038203l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C14 H12'
_chemical_formula_weight         180.24
_chemical_melting_point          398
_chemical_name_common            (E)-stilbene
_chemical_name_systematic
; 
(E)-1,2-diphenylethene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3207(5)
_cell_length_b                   5.6910(2)
_cell_length_c                   15.5735(6)
_cell_measurement_reflns_used    6939
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     1012.78(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω_scan
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12842
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.974551
_exptl_absorpt_correction_T_min  0.743730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.092(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0421
_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)+(0.0633P)²+0.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2005
_reflns_number_total             2331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038203lsi20030829_041229.cif
_cod_data_source_block           est200k
_cod_database_code               4112340
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.07797(9) 0.63553(19) 0.42400(7) 0.0292(3) Uani 1 1 d . . .
C12 C 0.06520(10) 0.8423(2) 0.37289(8) 0.0351(3) Uani 1 1 d . . .
C13 C 0.13211(11) 0.8843(2) 0.31981(9) 0.0400(3) Uani 1 1 d . . .
C14 C 0.21383(11) 0.7208(2) 0.31735(9) 0.0397(3) Uani 1 1 d . . .
C15 C 0.22900(10) 0.5154(2) 0.36885(8) 0.0376(3) Uani 1 1 d . . .
C16 C 0.16221(9) 0.4728(2) 0.42181(8) 0.0324(3) Uani 1 1 d . . .
C17 C 0.00288(10) 0.5971(2) 0.47714(8) 0.0317(3) Uani 1 1 d . . .
H12 H 0.0074(13) 0.962(3) 0.3745(10) 0.041(4) Uiso 1 1 d . . .
H13 H 0.1214(12) 1.027(3) 0.2833(10) 0.039(4) Uiso 1 1 d . . .
H14 H 0.2612(13) 0.745(3) 0.2815(10) 0.046(4) Uiso 1 1 d . . .
H15 H 0.2862(13) 0.397(3) 0.3674(10) 0.045(4) Uiso 1 1 d . . .
H16 H 0.1743(11) 0.331(3) 0.4575(9) 0.036(3) Uiso 1 1 d . . .
H17 H -0.0457(13) 0.731(3) 0.4777(10) 0.043(4) Uiso 1 1 d . . .
C21 C 0.66034(5) 0.43460(18) 0.08304(6) 0.0313(3) Uani 0.92 1 d PGD A 1
C22 C 0.71360(8) 0.24824(14) 0.14256(7) 0.0375(3) Uani 0.92 1 d PGD A 1
H22 H 0.6677 0.1201 0.1488 0.045 Uiso 0.92 1 calc PR A 1
C23 C 0.83450(9) 0.25073(16) 0.19284(7) 0.0412(4) Uani 0.92 1 d PG A 1
H23 H 0.8706 0.1243 0.2332 0.049 Uiso 0.92 1 calc PR A 1
C24 C 0.90214(5) 0.4396(2) 0.18359(7) 0.0389(4) Uani 0.92 1 d PG A 1
H24 H 0.9842 0.4413 0.2177 0.047 Uiso 0.92 1 calc PR A 1
C25 C 0.84888(8) 0.62593(16) 0.12407(8) 0.0400(3) Uani 0.92 1 d PG A 1
H25 H 0.8948 0.7541 0.1178 0.048 Uiso 0.92 1 calc PR A 1
C26 C 0.72798(8) 0.62345(15) 0.07379(6) 0.0368(3) Uani 0.92 1 d PG A 1
H26 H 0.6918 0.7499 0.0334 0.044 Uiso 0.92 1 calc PR A 1
C27 C 0.53247(11) 0.4234(2) 0.03125(8) 0.0342(3) Uani 0.92 1 d PD . 1
H27 H 0.4926 0.2932 0.0440 0.041 Uiso 0.92 1 calc PR . 1
C21' C 0.6662(5) 0.513(2) 0.0713(9) 0.042(2) Uiso 0.08 1 d PGD B 2
C22' C 0.6804(10) 0.298(2) 0.1178(10) 0.042(2) Uiso 0.08 1 d PG B 2
H22' H 0.6144 0.2002 0.1088 0.051 Uiso 0.08 1 calc PR B 2
C23' C 0.7917(12) 0.226(2) 0.1776(9) 0.042(2) Uiso 0.08 1 d PG B 2
H23' H 0.8013 0.0800 0.2091 0.051 Uiso 0.08 1 calc PR B 2
C24' C 0.8889(8) 0.370(3) 0.1908(10) 0.042(2) Uiso 0.08 1 d PG B 2
H24' H 0.9645 0.3210 0.2313 0.051 Uiso 0.08 1 calc PR B 2
C25' C 0.8748(6) 0.585(2) 0.1443(11) 0.042(2) Uiso 0.08 1 d PG B 2
H25' H 0.9407 0.6823 0.1533 0.051 Uiso 0.08 1 calc PR B 2
C26' C 0.7634(7) 0.656(2) 0.0846(10) 0.042(2) Uiso 0.08 1 d PGD B 2
H26' H 0.7538 0.8025 0.0531 0.051 Uiso 0.08 1 calc PR B 2
C27' C 0.5484(5) 0.565(2) 0.0103(9) 0.042(2) Uiso 0.08 1 d PD . 2
H27' H 0.5379 0.7130 -0.0199 0.051 Uiso 0.08 1 calc PR . 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C12 C11 C16 118.02(10) .
C12 C11 C17 119.07(10) .
C16 C11 C17 122.90(10) .
C13 C12 C11 121.26(11) .
C13 C12 H12 119.1(8) .
C11 C12 H12 119.6(8) .
C14 C13 C12 120.07(11) .
C14 C13 H13 119.1(8) .
C12 C13 H13 120.8(8) .
C13 C14 C15 119.50(11) .
C13 C14 H14 122.0(9) .
C15 C14 H14 118.5(9) .
C16 C15 C14 120.57(11) .
C16 C15 H15 119.0(9) .
C14 C15 H15 120.4(9) .
C15 C16 C11 120.56(11) .
C15 C16 H16 119.6(8) .
C11 C16 H16 119.9(8) .
C17 C17 C11 126.54(13) 3_566
C17 C17 H17 119.4(9) 3_566
C11 C17 H17 114.1(9) .
C22 C21 C26 120.0 .
C22 C21 C27 117.94(9) .
C26 C21 C27 122.06(9) .
C23 C22 C21 120.0 .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C24 120.0 .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C25 C24 C23 120.0 .
C25 C24 H24 120.0 .
C23 C24 H24 120.0 .
C24 C25 C26 120.0 .
C24 C25 H25 120.0 .
C26 C25 H25 120.0 .
C25 C26 C21 120.0 .
C25 C26 H26 120.0 .
C21 C26 H26 120.0 .
C27 C27 C21 126.75(15) 3_665
C27 C27 H27 116.6 3_665
C21 C27 H27 116.6 .
C22' C21' C26' 120.0 .
C22' C21' C27' 115.0(8) .
C26' C21' C27' 125.0(8) .
C23' C22' C21' 120.0 .
C23' C22' H22' 120.0 .
C21' C22' H22' 120.0 .
C22' C23' C24' 120.0 .
C22' C23' H23' 120.0 .
C24' C23' H23' 120.0 .
C23' C24' C25' 120.0 .
C23' C24' H24' 120.0 .
C25' C24' H24' 120.0 .
C26' C25' C24' 120.0 .
C26' C25' H25' 120.0 .
C24' C25' H25' 120.0 .
C25' C26' C21' 120.0 .
C25' C26' H26' 120.0 .
C21' C26' H26' 120.0 .
C27' C27' C21' 129.4(13) 3_665
C27' C27' H27' 115.3 3_665
C21' C27' H27' 115.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.3961(16) .
C11 C16 1.4010(15) .
C11 C17 1.4701(15) .
C12 C13 1.3892(16) .
C12 H12 0.993(15) .
C13 C14 1.3820(19) .
C13 H13 0.971(15) .
C14 C15 1.3899(19) .
C14 H14 0.956(15) .
C15 C16 1.3870(16) .
C15 H15 0.980(15) .
C16 H16 0.958(15) .
C17 C17 1.331(2) 3_566
C17 H17 0.971(15) .
C21 C22 1.4000 .
C21 C26 1.4000 .
C21 C27 1.4787(13) .
C22 C23 1.4000 .
C22 H22 0.9500 .
C23 C24 1.4000 .
C23 H23 0.9500 .
C24 C25 1.4000 .
C24 H24 0.9500 .
C25 C26 1.4000 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C27 1.329(2) 3_665
C27 H27 0.9500 .
C21' C22' 1.4000 .
C21' C26' 1.4000 .
C21' C27' 1.437(8) .
C22' C23' 1.4000 .
C22' H22' 0.9500 .
C23' C24' 1.4000 .
C23' H23' 0.9500 .
C24' C25' 1.4000 .
C24' H24' 0.9500 .
C25' C26' 1.4000 .
C25' H25' 0.9500 .
C26' H26' 0.9500 .
C27' C27' 1.337(9) 3_665
C27' H27' 0.9500 .
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_site_symmetry_4
C16 C11 C12 C13 1.27(17) .
C17 C11 C12 C13 -178.45(11) .
C11 C12 C13 C14 -0.46(19) .
C12 C13 C14 C15 -0.47(19) .
C13 C14 C15 C16 0.57(18) .
C14 C15 C16 C11 0.26(18) .
C12 C11 C16 C15 -1.17(16) .
C17 C11 C16 C15 178.55(10) .
C12 C11 C17 C17 174.04(14) 3_566
C16 C11 C17 C17 -5.7(2) 3_566
C26 C21 C22 C23 0.0 .
C27 C21 C22 C23 179.81(10) .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C21 0.0 .
C22 C21 C26 C25 0.0 .
C27 C21 C26 C25 -179.81(10) .
C22 C21 C27 C27 -176.62(15) 3_665
C26 C21 C27 C27 3.2(2) 3_665
C26' C21' C22' C23' 0.0 .
C27' C21' C22' C23' 178.6(14) .
C21' C22' C23' C24' 0.0 .
C22' C23' C24' C25' 0.0 .
C23' C24' C25' C26' 0.0 .
C24' C25' C26' C21' 0.0 .
C22' C21' C26' C25' 0.0 .
C27' C21' C26' C25' -178.4(15) .
C22' C21' C27' C27' -2(3) 3_665
C26' C21' C27' C27' 176.5(19) 3_665
