Diels−Alder Adduct of Pentacene and Maleimide: Crystal Growth and the Influence of Solvent Molecules on Structure and Hydrogen Bonding
Mitzi, David B.; Afzali, Ali; Crystal Growth & Design 7 (2007) 691–; doi:10.1021/cg060559w

data_4503962
_publ_section_title
;
 Diels&#x2212;Alder Adduct of Pentacene and Maleimide:&#x00A0; Crystal
 Growth and the Influence of Solvent Molecules on Structure and Hydrogen
 Bonding
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              691
_journal_paper_doi               10.1021/cg060559w
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C67 H49 N5 O4 '
_chemical_formula_sum            'C67 H49 N5 O4'
_chemical_formula_weight         988.14
_chemical_name_common            'pentacene-maleimide adduct w/ pyridine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.799(3)
_cell_angle_beta                 95.801(3)
_cell_angle_gamma                91.164(3)
_cell_formula_units_Z            2
_cell_length_a                   10.920(2)
_cell_length_b                   15.549(2)
_cell_length_c                   15.558(2)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0
_cell_volume                     2560.4(7)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'SMART 1000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22190
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036.59
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.79
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       9629(1682)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         4138
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/(\s^2^(F)+0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          4141
_reflns_number_total             8947
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            cg060559wsi20060821_120947.cif
_cod_data_source_block           2C26H17NO2.3C5H5N_compound_3
_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_cell_volume        2560.4(6)
_cod_original_formula_sum        'C67 H49 N5 O4 '
_cod_database_code               4503962