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_4503960
_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         'C32 H21 N O2 Cl2 '
_chemical_formula_sum            'C32 H21 Cl2 N O2'
_chemical_formula_weight         522.42
_chemical_name_common
'pentacene-maleimide adduct w/ dichlorobenzene'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.109(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.8175(6)
_cell_length_b                   11.9876(6)
_cell_length_c                   17.9070(9)
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0
_cell_volume                     2535.0(2)
_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  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27136
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       rod
_exptl_crystal_F_000             1081.72
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       12570(2752)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   3.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3934
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.000
_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         0.087
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3936
_reflns_number_total             5827
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            cg060559wsi20060821_120947.cif
_cod_data_source_block           C26H17NO2.C6H4Cl2_compound_1
_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        2535.05(40)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H21 N O2 Cl2 '
_cod_database_code               4503960