Enantiotropic Polymorphism in Di-indenoperylene
Heinrich, M.A.; Pflaum, J.; Tripathi, A.K.; Frey, W.; Steigerwald, M.L.; Siegrist, T.; Journal of Physical Chemistry C 111 (2007) 18878–; doi:10.1021/jp0748967

data_1505099
_publ_section_title
;
 Enantiotropic Polymorphism in Di-indenoperylene
;
_journal_issue                   51
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              18878
_journal_paper_doi               10.1021/jp0748967
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C32 H16'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           CRYSTALS_ver_12.84
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_cell_angle_beta                 98.023(6)
_cell_angle_gamma                114.548(7)
_cell_formula_units_Z            4
_cell_length_a                   11.6592(8)
_cell_length_b                   13.0102(9)
_cell_length_c                   14.9663(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    403
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1991.3(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47838
_diffrn_reflns_theta_full        29.136
_diffrn_reflns_theta_max         30.670
_diffrn_reflns_theta_min         2.823
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_refine_diff_density_min         -0.49
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.346(16)
_oxford_structure_analysis_title DIP_403
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1505099