#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:45:39 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202378.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_7202378
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          469.35
_chemical_name_systematic
;
E,E,E-1,6-diphenyl-1,3,5-hexatriene
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.822(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.566(3)
_cell_length_b                   7.4368(14)
_cell_length_c                   6.2542(12)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.7
_cell_volume                     672.7(2)
_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 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8242
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0516
_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)+(0.0353P)²+0.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                976
_reflns_number_total             1539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811220g.txt
_cod_data_source_block           monort
_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 '196.2_C' was changed to '469.35' -
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_1_21/c_1
_cod_database_code               7202378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.77311(12) 0.4963(2) 0.4749(3) 0.0506(4) Uani 1 1 d . . .
C2 C 0.75200(15) 0.4192(2) 0.2715(3) 0.0627(5) Uani 1 1 d . . .
C3 C 0.66368(17) 0.4231(3) 0.1667(3) 0.0719(6) Uani 1 1 d . . .
C4 C 0.59494(16) 0.5065(3) 0.2594(3) 0.0700(6) Uani 1 1 d . . .
C5 C 0.61482(14) 0.5883(3) 0.4570(3) 0.0649(5) Uani 1 1 d . . .
C6 C 0.70237(13) 0.5841(2) 0.5618(3) 0.0567(5) Uani 1 1 d . . .
C7 C 0.86593(13) 0.4735(2) 0.5876(3) 0.0568(5) Uani 1 1 d . . .
C8 C 0.89581(13) 0.5210(2) 0.7891(3) 0.0556(5) Uani 1 1 d . . .
C9 C 0.98529(13) 0.4796(2) 0.8978(3) 0.0597(5) Uani 1 1 d . . .
H2 H 0.8033(14) 0.364(3) 0.208(3) 0.078(6) Uiso 1 1 d . . .
H3 H 0.6504(14) 0.371(3) 0.025(4) 0.088(7) Uiso 1 1 d . . .
H4 H 0.5305(17) 0.508(3) 0.191(3) 0.083(6) Uiso 1 1 d . . .
H5 H 0.5649(14) 0.646(3) 0.527(3) 0.080(6) Uiso 1 1 d . . .
H6 H 0.7153(12) 0.637(3) 0.706(3) 0.068(5) Uiso 1 1 d . . .
H7 H 0.9127(13) 0.409(3) 0.510(3) 0.073(6) Uiso 1 1 d . . .
H8 H 0.8517(13) 0.580(3) 0.864(3) 0.063(5) Uiso 1 1 d . . .
H9 H 1.0280(14) 0.410(3) 0.820(3) 0.080(6) 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 0.0634(11) 0.0379(8) 0.0504(9) 0.0031(7) 0.0059(7) -0.0058(7)
C2 0.0843(14) 0.0499(10) 0.0545(11) -0.0036(8) 0.0112(10) 0.0044(9)
C3 0.1021(18) 0.0616(12) 0.0488(11) -0.0049(9) -0.0044(11) -0.0061(11)
C4 0.0727(13) 0.0690(13) 0.0642(12) 0.0071(10) -0.0095(10) -0.0077(10)
C5 0.0653(13) 0.0645(12) 0.0648(12) -0.0010(9) 0.0076(10) 0.0004(9)
C6 0.0674(12) 0.0516(10) 0.0509(10) -0.0053(8) 0.0068(8) -0.0058(8)
C7 0.0626(11) 0.0480(10) 0.0606(11) 0.0005(8) 0.0109(9) -0.0025(8)
C8 0.0577(11) 0.0491(10) 0.0603(11) 0.0018(8) 0.0080(8) -0.0068(8)
C9 0.0584(11) 0.0539(10) 0.0669(11) 0.0023(10) 0.0073(9) -0.0048(8)
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 117.25(17) . . ?
C6 C1 C7 123.75(16) . . ?
C2 C1 C7 118.94(17) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 122.2(11) . . ?
C1 C2 H2 116.6(11) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 119.7(12) . . ?
C2 C3 H3 120.2(12) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 122.0(12) . . ?
C5 C4 H4 118.3(13) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.4(12) . . ?
C4 C5 H5 120.1(12) . . ?
C5 C6 C1 121.29(17) . . ?
C5 C6 H6 119.9(10) . . ?
C1 C6 H6 118.7(10) . . ?
C8 C7 C1 127.35(18) . . ?
C8 C7 H7 114.9(10) . . ?
C1 C7 H7 117.6(10) . . ?
C7 C8 C9 124.73(19) . . ?
C7 C8 H8 115.3(11) . . ?
C9 C8 H8 119.9(11) . . ?
C9 C9 C8 125.3(2) 3_767 . ?
C9 C9 H9 116.5(12) 3_767 . ?
C8 C9 H9 118.2(12) . . ?
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 1.385(2) . ?
C1 C2 1.396(2) . ?
C1 C7 1.458(2) . ?
C2 C3 1.373(3) . ?
C2 H2 0.98(2) . ?
C3 C4 1.364(3) . ?
C3 H3 0.97(2) . ?
C4 C5 1.377(3) . ?
C4 H4 0.98(2) . ?
C5 C6 1.363(3) . ?
C5 H5 0.99(2) . ?
C6 H6 0.984(19) . ?
C7 C8 1.331(2) . ?
C7 H7 1.01(2) . ?
C8 C9 1.430(3) . ?
C8 H8 0.948(19) . ?
C9 C9 1.334(4) 3_767 ?
C9 H9 0.98(2) . ?
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 -3.0(3) . . . . ?
C7 C1 C2 C3 174.25(17) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
C7 C1 C6 C5 -174.34(17) . . . . ?
C6 C1 C7 C8 4.4(3) . . . . ?
C2 C1 C7 C8 -172.70(17) . . . . ?
C1 C7 C8 C9 173.61(16) . . . . ?
C7 C8 C9 C9 -177.3(2) . . . 3_767 ?
