#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202380.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_7202380
loop_
_publ_author_name
'Harada, Jun'
'Harakawa, Mayuko'
'Ogawa, Keiichiro'
_publ_section_title
;
 Conformational change of all-trans-1,6-diphenyl-1,3,5-hexatriene in
 two crystalline forms
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1777
_journal_paper_doi               10.1039/b811220g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H16'
_chemical_formula_weight         232.31
_chemical_melting_point          473.65
_chemical_name_systematic
;
E,E,E-1,6-diphenyl-1,3,5-hexatriene
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7403(5)
_cell_length_b                   9.8733(7)
_cell_length_c                   18.1285(13)
_cell_measurement_reflns_used    4024
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.2
_cell_volume                     1385.42(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0417
_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)+(0.0341P)²+0.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1192
_reflns_number_total             2021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811220g.txt
_cod_data_source_block           orthort
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '200.5_C' was changed to '473.65' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_database_code               7202380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
C1 C 0.99504(13) 0.39263(12) 0.61289(6) 0.0622(3) Uani 1 1 d . . .
C2 C 1.06365(17) 0.52223(14) 0.60653(8) 0.0760(4) Uani 1 1 d . . .
C3 C 1.02553(19) 0.62199(15) 0.65774(9) 0.0858(4) Uani 1 1 d . . .
C4 C 0.91940(19) 0.59370(16) 0.71627(8) 0.0834(4) Uani 1 1 d . . .
C5 C 0.85026(19) 0.46725(16) 0.72302(9) 0.0850(4) Uani 1 1 d . . .
C6 C 0.88648(17) 0.36871(14) 0.67254(7) 0.0747(4) Uani 1 1 d . . .
C7 C 1.03833(15) 0.28868(14) 0.55869(6) 0.0699(3) Uani 1 1 d . . .
C8 C 0.98080(15) 0.16210(14) 0.55612(7) 0.0695(3) Uani 1 1 d . . .
C9 C 1.02710(16) 0.06383(14) 0.50118(7) 0.0742(4) Uani 1 1 d . . .
H2 H 1.1359(17) 0.5404(12) 0.5665(7) 0.084(4) Uiso 1 1 d . . .
H3 H 1.0738(19) 0.7090(16) 0.6496(8) 0.103(5) Uiso 1 1 d . . .
H4 H 0.896(2) 0.6656(16) 0.7528(9) 0.111(5) Uiso 1 1 d . . .
H5 H 0.774(2) 0.4474(15) 0.7660(8) 0.115(5) Uiso 1 1 d . . .
H6 H 0.8363(17) 0.2764(14) 0.6764(7) 0.092(4) Uiso 1 1 d . . .
H7 H 1.1180(17) 0.3173(13) 0.5190(7) 0.085(4) Uiso 1 1 d . . .
H8 H 0.9026(17) 0.1317(11) 0.5937(7) 0.076(4) Uiso 1 1 d . . .
H9 H 1.1068(18) 0.0943(13) 0.4628(7) 0.088(4) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0512(6) 0.0736(7) 0.0616(6) 0.0105(6) -0.0059(5) 0.0055(5)
C2 0.0671(8) 0.0881(9) 0.0729(8) 0.0198(7) -0.0024(6) -0.0037(6)
C3 0.0827(9) 0.0694(9) 0.1053(11) 0.0112(8) -0.0217(8) -0.0010(7)
C4 0.0743(8) 0.0831(9) 0.0929(10) -0.0045(8) -0.0095(7) 0.0208(7)
C5 0.0747(8) 0.0901(10) 0.0902(10) -0.0008(8) 0.0153(7) 0.0116(7)
C6 0.0662(7) 0.0756(8) 0.0824(8) 0.0052(7) 0.0122(6) 0.0019(6)
C7 0.0588(6) 0.0895(9) 0.0613(7) 0.0091(6) 0.0015(5) 0.0039(6)
C8 0.0578(6) 0.0872(9) 0.0634(7) 0.0019(6) -0.0006(5) 0.0055(6)
C9 0.0622(7) 0.0931(9) 0.0673(7) -0.0034(7) -0.0017(6) 0.0069(7)
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 116.87(12) . . ?
C6 C1 C7 122.89(11) . . ?
C2 C1 C7 120.24(11) . . ?
C3 C2 C1 121.17(13) . . ?
C3 C2 H2 120.8(8) . . ?
C1 C2 H2 118.1(8) . . ?
C4 C3 C2 120.10(14) . . ?
C4 C3 H3 122.8(9) . . ?
C2 C3 H3 117.1(9) . . ?
C5 C4 C3 119.41(15) . . ?
C5 C4 H4 121.8(9) . . ?
C3 C4 H4 118.8(9) . . ?
C4 C5 C6 120.79(15) . . ?
C4 C5 H5 118.8(9) . . ?
C6 C5 H5 120.4(9) . . ?
C5 C6 C1 121.65(13) . . ?
C5 C6 H6 121.7(8) . . ?
C1 C6 H6 116.6(8) . . ?
C8 C7 C1 127.48(12) . . ?
C8 C7 H7 116.9(7) . . ?
C1 C7 H7 115.6(7) . . ?
C7 C8 C9 125.22(13) . . ?
C7 C8 H8 118.8(7) . . ?
C9 C8 H8 116.0(7) . . ?
C9 C9 C8 125.75(17) 5_756 . ?
C9 C9 H9 117.9(8) 5_756 . ?
C8 C9 H9 116.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.3897(16) . ?
C1 C2 1.3901(17) . ?
C1 C7 1.4599(17) . ?
C2 C3 1.385(2) . ?
C2 H2 0.934(13) . ?
C3 C4 1.371(2) . ?
C3 H3 0.949(16) . ?
C4 C5 1.364(2) . ?
C4 H4 0.987(17) . ?
C5 C6 1.3648(19) . ?
C5 H5 0.996(17) . ?
C6 H6 0.993(14) . ?
C7 C8 1.3275(18) . ?
C7 H7 0.989(13) . ?
C8 C9 1.4359(18) . ?
C8 H8 0.959(13) . ?
C9 C9 1.329(3) 5_756 ?
C9 H9 0.978(13) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.31(18) . . . . ?
C7 C1 C2 C3 -179.39(11) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C2 C1 C6 C5 -0.69(18) . . . . ?
C7 C1 C6 C5 179.00(12) . . . . ?
C6 C1 C7 C8 2.00(18) . . . . ?
C2 C1 C7 C8 -178.32(12) . . . . ?
C1 C7 C8 C9 179.70(11) . . . . ?
C7 C8 C9 C9 178.66(15) . . . 5_756 ?
