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_1505098
_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'
_chemical_formula_sum            'C32 H16'
_chemical_formula_weight         400.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_date             06-07-12
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                98.360(6)
_cell_angle_beta                 98.042(6)
_cell_angle_gamma                114.545(7)
_cell_formula_units_Z            4
_cell_length_a                   11.6432(8)
_cell_length_b                   13.0004(9)
_cell_length_c                   14.9480(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    383
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1985.2(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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'
_diffrn_ambient_temperature      383
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       16
_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            48196
_diffrn_reflns_theta_full        29.111
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         2.825
_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
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             832
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       317(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.4954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
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_refine_ls_shift/su_max          0.000441
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0524
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0524
_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
_reflns_number_gt                2410
_reflns_number_total             11496
_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          2.372(7)
_oxford_structure_analysis_title DIP_383
_cod_data_source_file            jp0748967-file002.cif
_cod_data_source_block           DIP-383K
_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               1505098