#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/66/1516687.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_1516687
loop_
_publ_author_name
'Bergantin, Stefano'
'Moret, Massimo'
'Buth, Gernot'
'Fabbiani, Francesca P. A.'
_publ_section_title
;
 Pressure-Induced Conformational Change in Organic Semiconductors:
 Triggering a Reversible Phase Transition in Rubrene
;
_journal_issue                   25
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13476
_journal_paper_doi               10.1021/jp503271h
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C42 H28'
_chemical_formula_sum            'C42 H28'
_chemical_formula_weight         532.64
_chemical_name_common            rubrene
_chemical_name_systematic        5,6,11,12-tetraphenyltetracene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'known coordinates'
_atom_sites_solution_secondary   'known coordinates'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.271(15)
_cell_angle_beta                 104.627(6)
_cell_angle_gamma                96.329(8)
_cell_formula_units_Z            1
_cell_length_a                   6.7392(4)
_cell_length_b                   8.0591(15)
_cell_length_c                   11.4641(14)
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.424
_cell_measurement_theta_min      5.850
_cell_volume                     598.44(14)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.402
_diffrn_measured_fraction_theta_max 0.403
_diffrn_measurement_device       'Bruker AXS SMART APEX'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.661
_diffrn_reflns_av_R_equivalents  0.505
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.402
_diffrn_reflns_Laue_measured_fraction_max 0.403
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            917
_diffrn_reflns_point_group_measured_fraction_full 0.402
_diffrn_reflns_point_group_measured_fraction_max 0.403
_diffrn_reflns_theta_full        19.275
_diffrn_reflns_theta_max         19.306
_diffrn_reflns_theta_min         2.925
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS V.2012/1
SHADE (Parsons, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.098
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         917
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                787
_reflns_number_total             917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Trcl_I_24p2kbar.cif
_cod_data_source_block           Trcl_I_24p2kbar
_cod_depositor_comments
'Adding full bibliography for 1516682--1516689.cif.'
_cod_database_code               1516687
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.5429(8) 0.1862(10) 0.8377(6) 0.035(6) Uani 1 1 d DG U
C2 C 0.4136(8) 0.0471(10) 0.8553(5) 0.041(6) Uani 1 1 d G U
H2 H 0.3651 0.0415 0.9244 0.049 Uiso 1 1 calc R U
C3 C 0.3570(8) -0.0836(9) 0.7696(6) 0.045(7) Uani 1 1 d G U
H3 H 0.2705 -0.1767 0.7814 0.054 Uiso 1 1 calc R U
C4 C 0.4296(9) -0.0752(10) 0.6663(6) 0.044(7) Uani 1 1 d G U
H4 H 0.3917 -0.1626 0.6090 0.052 Uiso 1 1 calc R U
C5 C 0.5588(9) 0.0639(10) 0.6487(5) 0.040(7) Uani 1 1 d G U
H5 H 0.6074 0.0696 0.5796 0.048 Uiso 1 1 calc R U
C6 C 0.6155(7) 0.1946(9) 0.7344(6) 0.040(7) Uani 1 1 d G U
H6 H 0.7019 0.2877 0.7226 0.048 Uiso 1 1 calc R U
C7 C 0.2336(8) 0.3890(9) 0.7292(5) 0.031(6) Uani 1 1 d DG U
C8 C 0.0956(7) 0.2450(9) 0.6968(5) 0.033(6) Uani 1 1 d G U
H8 H 0.0436 0.1879 0.7550 0.039 Uiso 1 1 calc R U
C9 C 0.0353(7) 0.1865(9) 0.5774(5) 0.038(7) Uani 1 1 d G U
H9 H -0.0570 0.0902 0.5557 0.046 Uiso 1 1 calc R U
C10 C 0.1130(8) 0.2719(10) 0.4904(5) 0.039(7) Uani 1 1 d G U
H10 H 0.0727 0.2327 0.4106 0.046 Uiso 1 1 calc R U
C11 C 0.2510(8) 0.4159(9) 0.5229(5) 0.046(7) Uani 1 1 d G U
H11 H 0.3030 0.4730 0.4647 0.055 Uiso 1 1 calc R U
C12 C 0.3113(7) 0.4744(9) 0.6423(6) 0.037(6) Uani 1 1 d G U
H12 H 0.4036 0.5707 0.6640 0.044 Uiso 1 1 calc R U
C13 C 0.6075(10) 0.3300(17) 0.9303(10) 0.031(6) Uani 1 1 d D U
C14 C 0.4720(10) 0.4448(19) 0.9453(10) 0.029(6) Uani 1 1 d . U
C15 C 0.2854(10) 0.4616(18) 0.8572(8) 0.033(6) Uani 1 1 d D U
C16 C 0.1464(9) 0.567(2) 0.8796(10) 0.031(7) Uani 1 1 d . U
C17 C -0.0437(10) 0.588(2) 0.7914(10) 0.029(7) Uani 1 1 d . U
H17 H -0.0751 0.5284 0.7182 0.035 Uiso 1 1 calc R U
C18 C -0.1755(10) 0.690(2) 0.8109(11) 0.039(8) Uani 1 1 d . U
H18 H -0.3005 0.6947 0.7541 0.047 Uiso 1 1 calc R U
C19 C -0.1257(10) 0.791(2) 0.9180(11) 0.040(8) Uani 1 1 d . U
H19 H -0.2155 0.8653 0.9305 0.048 Uiso 1 1 calc R U
C20 C 0.0549(10) 0.780(2) 1.0027(11) 0.046(8) Uani 1 1 d . U
H20 H 0.0841 0.8451 1.0733 0.056 Uiso 1 1 calc R U
C21 C 0.2001(10) 0.6715(19) 0.9876(10) 0.039(8) Uani 1 1 d . U
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 0.025(4) 0.050(13) 0.030(7) -0.015(9) 0.002(4) 0.012(5)
C2 0.031(4) 0.056(14) 0.033(8) -0.010(10) 0.003(5) 0.012(6)
C3 0.040(4) 0.058(15) 0.032(8) -0.005(11) -0.001(5) 0.007(7)
C4 0.042(5) 0.055(15) 0.031(8) -0.016(11) 0.003(5) 0.005(6)
C5 0.034(4) 0.060(15) 0.022(8) -0.013(11) 0.000(5) 0.010(6)
C6 0.030(4) 0.053(14) 0.038(8) -0.020(10) 0.008(5) 0.003(6)
C7 0.020(4) 0.036(13) 0.035(7) -0.012(9) 0.000(4) 0.009(5)
C8 0.024(3) 0.040(14) 0.033(8) -0.011(10) 0.006(4) -0.001(6)
C9 0.031(4) 0.047(15) 0.036(8) -0.015(10) 0.009(4) -0.004(6)
C10 0.039(4) 0.047(14) 0.026(9) -0.011(10) 0.001(5) 0.003(6)
C11 0.046(4) 0.054(15) 0.037(8) -0.011(10) 0.013(5) -0.001(6)
C12 0.030(4) 0.044(14) 0.033(7) -0.009(9) 0.001(4) 0.005(6)
C13 0.026(4) 0.036(13) 0.031(9) -0.014(10) 0.009(4) 0.000(5)
C14 0.026(4) 0.036(14) 0.024(8) -0.010(9) 0.005(4) 0.001(5)
C15 0.023(3) 0.040(13) 0.032(7) -0.015(9) 0.004(4) 0.000(5)
C16 0.022(3) 0.046(14) 0.022(8) -0.007(10) -0.001(4) 0.004(5)
C17 0.029(4) 0.031(16) 0.025(8) -0.002(11) 0.004(4) -0.004(5)
C18 0.022(4) 0.047(16) 0.042(9) -0.011(12) -0.003(4) 0.005(5)
C19 0.029(4) 0.048(19) 0.047(9) -0.011(13) 0.014(4) 0.004(6)
C20 0.031(4) 0.066(18) 0.042(9) -0.022(13) 0.008(4) 0.012(6)
C21 0.025(4) 0.057(17) 0.035(9) -0.020(13) 0.006(4) 0.005(5)
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
C2 C1 C6 120.0 . .
C2 C1 C13 120.9(6) . .
C6 C1 C13 119.1(6) . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 C15 120.1(6) . .
C12 C7 C15 119.7(6) . .
C7 C8 C9 120.0 . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C7 120.0 . .
C21 C13 C14 120.9(5) 2_667 .
C21 C13 C1 116.0(9) 2_667 .
C14 C13 C1 122.5(7) . .
C13 C14 C15 122.3(6) . .
C13 C14 C14 119.1(12) . 2_667
C15 C14 C14 118.6(12) . 2_667
C16 C15 C14 120.6(5) . .
C16 C15 C7 114.8(8) . .
C14 C15 C7 124.1(6) . .
C15 C16 C21 120.1(8) . .
C15 C16 C17 122.0(6) . .
C21 C16 C17 117.6(9) . .
C18 C17 C16 122.5(6) . .
C17 C18 C19 120.1(9) . .
C20 C19 C18 119.6(10) . .
C19 C20 C21 122.8(6) . .
C13 C21 C20 122.6(6) 2_667 .
C13 C21 C16 120.1(8) 2_667 .
C20 C21 C16 117.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C13 1.518(6) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C7 C15 1.519(6) .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C13 C21 1.398(14) 2_667
C13 C14 1.408(15) .
C14 C15 1.420(14) .
C14 C14 1.478(12) 2_667
C15 C16 1.400(14) .
C16 C21 1.439(8) .
C16 C17 1.445(15) .
C17 C18 1.331(13) .
C18 C19 1.417(9) .
C19 C20 1.364(15) .
C20 C21 1.421(15) .
C21 C13 1.398(14) 2_667