#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202382.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_7202382
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                   7.883(2)
_cell_length_b                   9.670(3)
_cell_length_c                   18.529(5)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    370
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.2
_cell_volume                     1412.4(7)
_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      370
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20490
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.092
_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         0.170
_refine_diff_density_min         -0.090
_refine_diff_density_rms         0.020
_refine_ls_extinction_coef       0.010(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0540
_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)+(0.0969P)²+0.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                874
_reflns_number_total             2071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811220g.txt
_cod_data_source_block           ortho370
_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               7202382
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 0.9957(2) 0.3979(2) 0.61244(9) 0.0926(6) Uani 1 1 d . . .
C2 C 1.0685(3) 0.5285(3) 0.60810(14) 0.1159(8) Uani 1 1 d . . .
C3 C 1.0311(4) 0.6298(3) 0.65909(18) 0.1300(9) Uani 1 1 d . . .
C4 C 0.9226(4) 0.6003(3) 0.71418(16) 0.1245(8) Uani 1 1 d . . .
C5 C 0.8514(3) 0.4747(3) 0.71820(16) 0.1279(9) Uani 1 1 d . . .
C6 C 0.8854(3) 0.3760(3) 0.66906(12) 0.1120(7) Uani 1 1 d . . .
C7 C 1.0384(3) 0.2930(3) 0.55896(11) 0.1060(7) Uani 1 1 d . . .
C8 C 0.9812(2) 0.1648(3) 0.55533(11) 0.1008(6) Uani 1 1 d . . .
C9 C 1.0264(3) 0.0645(2) 0.50167(12) 0.1107(7) Uani 1 1 d . . .
H2 H 1.137(3) 0.546(2) 0.5727(12) 0.124(8) Uiso 1 1 d . . .
H3 H 1.073(4) 0.716(3) 0.6507(13) 0.154(10) Uiso 1 1 d . . .
H4 H 0.902(4) 0.670(3) 0.7473(18) 0.163(10) Uiso 1 1 d . . .
H5 H 0.769(4) 0.453(3) 0.7590(15) 0.177(10) Uiso 1 1 d . . .
H6 H 0.833(3) 0.280(2) 0.6691(12) 0.136(7) Uiso 1 1 d . . .
H7 H 1.121(3) 0.323(2) 0.5203(11) 0.125(6) Uiso 1 1 d . . .
H8 H 0.902(3) 0.1426(19) 0.5943(11) 0.116(6) Uiso 1 1 d . . .
H9 H 1.112(3) 0.097(2) 0.4626(12) 0.143(8) 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 0.0762(10) 0.1098(14) 0.0918(12) 0.0154(10) -0.0095(8) 0.0095(9)
C2 0.0959(14) 0.143(2) 0.1093(16) 0.0299(15) -0.0017(12) -0.0068(13)
C3 0.1199(19) 0.1089(18) 0.161(2) 0.0177(19) -0.0328(18) -0.0056(15)
C4 0.1098(17) 0.128(2) 0.136(2) -0.0045(18) -0.0123(15) 0.0297(15)
C5 0.1097(16) 0.132(2) 0.142(2) 0.0027(17) 0.0189(15) 0.0163(14)
C6 0.0973(13) 0.1140(16) 0.1248(16) 0.0075(13) 0.0184(12) 0.0046(12)
C7 0.0857(12) 0.1383(19) 0.0941(13) 0.0160(12) 0.0028(10) 0.0056(11)
C8 0.0826(11) 0.1283(17) 0.0915(13) 0.0056(12) -0.0006(10) 0.0060(11)
C9 0.0911(13) 0.1409(18) 0.0999(13) 0.0015(16) -0.0048(10) 0.0090(13)
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 116.3(2) . . ?
C6 C1 C7 123.8(2) . . ?
C2 C1 C7 119.9(2) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 118.5(15) . . ?
C3 C2 H2 120.6(15) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 123.2(17) . . ?
C2 C3 H3 116.9(17) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 123.5(18) . . ?
C3 C4 H4 116.9(18) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.8(17) . . ?
C6 C5 H5 118.8(17) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 124.5(13) . . ?
C1 C6 H6 113.4(13) . . ?
C8 C7 C1 127.5(2) . . ?
C8 C7 H7 117.1(12) . . ?
C1 C7 H7 115.4(12) . . ?
C7 C8 C9 125.8(2) . . ?
C7 C8 H8 112.7(11) . . ?
C9 C8 H8 121.4(11) . . ?
C9 C9 C8 126.5(3) 5_756 . ?
C9 C9 H9 117.2(13) 5_756 . ?
C8 C9 H9 116.3(13) . . ?
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 1.379(3) . ?
C1 C2 1.390(3) . ?
C1 C7 1.457(3) . ?
C2 C3 1.392(4) . ?
C2 H2 0.86(2) . ?
C3 C4 1.362(4) . ?
C3 H3 0.91(3) . ?
C4 C5 1.340(4) . ?
C4 H4 0.93(3) . ?
C5 C6 1.346(3) . ?
C5 H5 1.02(3) . ?
C6 H6 1.02(2) . ?
C7 C8 1.320(3) . ?
C7 H7 1.01(2) . ?
C8 C9 1.434(3) . ?
C8 H8 0.98(2) . ?
C9 C9 1.317(5) 5_756 ?
C9 H9 1.04(3) . ?
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 0.4(3) . . . . ?
C7 C1 C2 C3 -179.25(18) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C7 C1 C6 C5 178.8(2) . . . . ?
C6 C1 C7 C8 0.2(3) . . . . ?
C2 C1 C7 C8 179.91(19) . . . . ?
C1 C7 C8 C9 179.98(17) . . . . ?
C7 C8 C9 C9 178.3(2) . . . 5_756 ?
