Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene
Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.; The Journal of Physical Chemistry C 118 (2014) 13476–; doi:10.1021/jp503271h

data_1516683
_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
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_temperature    293(2)
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_cell_volume                     577.63(16)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.413
_diffrn_measured_fraction_theta_max 0.414
_diffrn_measurement_device       'Bruker AXS SMART APEX'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
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_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_point_group_measured_fraction_full 0.413
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_diffrn_reflns_theta_max         19.278
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6333
_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    1.531
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
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_refine_ls_number_reflns         902
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_refine_ls_restrained_S_all      1.078
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_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.8667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                777
_reflns_number_total             902
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1516682--1516689.cif.'
_cod_database_code               1516683
_shelxl_version_number           2013-3