#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202383.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_7202383
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                   7.7439(5)
_cell_length_b                   9.8691(7)
_cell_length_c                   18.1365(12)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.2
_cell_volume                     1386.09(16)
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0128
_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            19949
_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  0.9901
_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    1.113
_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         0.107
_refine_diff_density_min         -0.100
_refine_diff_density_rms         0.022
_refine_ls_extinction_coef       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0398
_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)+(0.0358P)²+0.1687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1135
_reflns_number_total             2022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811220g.txt
_cod_data_source_block           orthort2
_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               7202383
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 0.99511(13) 0.39273(12) 0.61288(6) 0.0629(3) Uani 1 1 d . . .
C2 C 1.06391(17) 0.52238(15) 0.60651(8) 0.0767(4) Uani 1 1 d . . .
C3 C 1.0257(2) 0.62194(15) 0.65774(9) 0.0867(4) Uani 1 1 d . . .
C4 C 0.91963(19) 0.59389(16) 0.71614(9) 0.0846(4) Uani 1 1 d . . .
C5 C 0.85043(19) 0.46744(16) 0.72286(9) 0.0859(4) Uani 1 1 d . . .
C6 C 0.88665(17) 0.36893(15) 0.67245(7) 0.0757(4) Uani 1 1 d . . .
C7 C 1.03844(15) 0.28866(14) 0.55868(7) 0.0710(3) Uani 1 1 d . . .
C8 C 0.98069(15) 0.16206(14) 0.55604(7) 0.0703(3) Uani 1 1 d . . .
C9 C 1.02708(17) 0.06386(14) 0.50117(7) 0.0751(4) Uani 1 1 d . . .
H2 H 1.1375(17) 0.5399(12) 0.5663(7) 0.086(4) Uiso 1 1 d . . .
H3 H 1.0726(18) 0.7079(15) 0.6504(7) 0.101(5) Uiso 1 1 d . . .
H4 H 0.895(2) 0.6654(16) 0.7527(10) 0.116(5) Uiso 1 1 d . . .
H5 H 0.773(2) 0.4477(15) 0.7650(8) 0.114(5) Uiso 1 1 d . . .
H6 H 0.8367(17) 0.2776(14) 0.6764(7) 0.093(4) Uiso 1 1 d . . .
H7 H 1.1171(17) 0.3170(13) 0.5189(7) 0.088(4) Uiso 1 1 d . . .
H8 H 0.9019(17) 0.1316(11) 0.5934(6) 0.077(4) Uiso 1 1 d . . .
H9 H 1.1061(18) 0.0947(13) 0.4627(7) 0.091(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 0.0509(6) 0.0745(7) 0.0633(6) 0.0110(6) -0.0062(5) 0.0059(5)
C2 0.0670(8) 0.0888(10) 0.0744(8) 0.0193(7) -0.0023(6) -0.0034(7)
C3 0.0839(9) 0.0694(9) 0.1067(11) 0.0112(8) -0.0210(9) -0.0015(7)
C4 0.0759(9) 0.0841(10) 0.0938(10) -0.0042(8) -0.0103(8) 0.0204(7)
C5 0.0745(8) 0.0916(10) 0.0918(10) -0.0006(8) 0.0150(8) 0.0118(7)
C6 0.0673(7) 0.0759(8) 0.0840(8) 0.0051(7) 0.0128(6) 0.0019(6)
C7 0.0595(6) 0.0906(9) 0.0627(7) 0.0093(6) 0.0018(5) 0.0044(6)
C8 0.0584(7) 0.0880(9) 0.0645(7) 0.0023(6) -0.0005(6) 0.0051(6)
C9 0.0627(7) 0.0946(9) 0.0679(7) -0.0034(8) -0.0022(6) 0.0072(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 122.93(12) . . ?
C2 C1 C7 120.19(11) . . ?
C3 C2 C1 121.02(13) . . ?
C3 C2 H2 121.2(8) . . ?
C1 C2 H2 117.7(8) . . ?
C4 C3 C2 120.27(14) . . ?
C4 C3 H3 121.9(9) . . ?
C2 C3 H3 117.8(9) . . ?
C5 C4 C3 119.35(15) . . ?
C5 C4 H4 121.4(9) . . ?
C3 C4 H4 119.3(9) . . ?
C4 C5 C6 120.78(15) . . ?
C4 C5 H5 119.2(9) . . ?
C6 C5 H5 120.1(9) . . ?
C5 C6 C1 121.70(14) . . ?
C5 C6 H6 121.6(8) . . ?
C1 C6 H6 116.7(8) . . ?
C8 C7 C1 127.48(12) . . ?
C8 C7 H7 116.7(7) . . ?
C1 C7 H7 115.8(7) . . ?
C7 C8 C9 125.18(13) . . ?
C7 C8 H8 118.9(7) . . ?
C9 C8 H8 115.9(7) . . ?
C9 C9 C8 125.72(17) 5_756 . ?
C9 C9 H9 118.1(8) 5_756 . ?
C8 C9 H9 116.2(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 1.3885(16) . ?
C1 C2 1.3908(17) . ?
C1 C7 1.4608(17) . ?
C2 C3 1.384(2) . ?
C2 H2 0.941(13) . ?
C3 C4 1.369(2) . ?
C3 H3 0.932(15) . ?
C4 C5 1.364(2) . ?
C4 H4 0.987(17) . ?
C5 C6 1.3637(19) . ?
C5 H5 0.992(16) . ?
C6 H6 0.984(14) . ?
C7 C8 1.3278(18) . ?
C7 H7 0.985(13) . ?
C8 C9 1.4349(18) . ?
C8 H8 0.960(12) . ?
C9 C9 1.329(3) 5_756 ?
C9 H9 0.977(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 -179.35(11) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C2 C1 C6 C5 -0.65(18) . . . . ?
C7 C1 C6 C5 179.00(12) . . . . ?
C6 C1 C7 C8 2.11(19) . . . . ?
C2 C1 C7 C8 -178.25(12) . . . . ?
C1 C7 C8 C9 179.71(11) . . . . ?
C7 C8 C9 C9 178.53(15) . . . 5_756 ?
