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_4503963
_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         'C26 H17 N O2 '
_chemical_formula_sum            'C26 H17 N O2'
_chemical_formula_weight         375.42
_chemical_name_common            'pentacene-maleimide adduct'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.395(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.2086(11)
_cell_length_b                   7.6337(6)
_cell_length_c                   18.6555(15)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      0
_cell_volume                     1920.1(3)
_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  0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18134
_diffrn_reflns_theta_max         26.00
_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    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             784.45
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       6032(1139)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2932
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2957
_reflns_number_total             3794
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            cg060559wsi20060821_120947.cif
_cod_data_source_block           C26H17NO2_compound_4
_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_cell_volume        1920.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H17 N O2 '
_cod_database_code               4503963