<i>N</i>,<i>N</i>'-Bis[2-(4-pyridyl)ethyl]perylene-3,4:9,10-bis(dicarboximide) <i>m</i>-cresol disolvate
Hino, Kazuyuki; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o672–o674; doi:10.1107/S1600536805004447

data_2205330
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis[2-(4-pyridyl)ethyl]perylene-3,4:9,10-bis(dicarboximide)
 <i>m</i>-cresol disolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o672
_journal_page_last               o674
_journal_paper_doi               10.1107/S1600536805004447
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H24 N4 O4 , 2C7 H8 O'
_chemical_formula_moiety         'C38 H24 N4 O4 , 2C7 H8 O'
_chemical_formula_sum            'C52 H40 N4 O6'
_chemical_formula_weight         816.88
_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
_cell_angle_beta                 97.65(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.903(6)
_cell_length_b                   29.26(4)
_cell_length_c                   13.96(2)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      65.6
_cell_measurement_theta_min      3.0
_cell_volume                     1985(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SYSTEM90 (Hou <i>et al.</i>, 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9305
_diffrn_measured_fraction_theta_max 0.9305
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       '24 frames, \d \w = 30\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.147
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3443
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             856.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3363
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.025[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1335
_reflns_number_total             3363
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6476.cif
_cod_data_source_block           I
_cod_original_cell_volume        1985(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205330
_cod_database_fobs_code          2205330