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_1505100
_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'
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-09-20
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 92.416(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1709(8)
_cell_length_b                   8.5496(9)
_cell_length_c                   16.7981(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    423
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1028.95(19)
_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      423
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_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  0.090
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31959
_diffrn_reflns_theta_full        31.783
_diffrn_reflns_theta_max         33.107
_diffrn_reflns_theta_min         2.427
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             416
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       184(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2571
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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
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.1088
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                558
_reflns_number_total             3701
_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          4.19(8)
_oxford_structure_analysis_title DIP_423
_cod_data_source_file            jp0748967-file002.cif
_cod_data_source_block           DIP-423K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/a 1 '
_cod_database_code               1505100