<i>N,N</i>'-Bis[2-(4-pyridyl)ethyl]perylene-3,4:9,10-bis(dicarboximide) phenol disolvate
Mizuguchi, Jin; Hino, Kazuyuki; Acta Crystallographica Section E 61 (2005) o669–o671; doi:10.1107/S1600536805004459

data_2205334
_publ_section_title
;
 <i>N,N</i>'-Bis[2-(4-pyridyl)ethyl]perylene-3,4:9,10-bis(dicarboximide)
 phenol disolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o669
_journal_page_last               o671
_journal_paper_doi               10.1107/S1600536805004459
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H24 N4 O4, 2C6 H6 O'
_chemical_formula_moiety         'C38 H24 N4 O4, 2C6 H6 O'
_chemical_formula_sum            'C50 H36 N4 O6'
_chemical_formula_weight         788.83
_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                89.360(10)
_cell_angle_beta                 81.110(10)
_cell_angle_gamma                76.81(2)
_cell_formula_units_Z            1
_cell_length_a                   6.513(2)
_cell_length_b                   12.182(2)
_cell_length_c                   12.200(2)
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.7
_cell_volume                     930.8(4)
_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    'SHELXS97 (Sheldrick 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8530
_diffrn_measured_fraction_theta_max 0.8530
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7498
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             412.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2902
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.0[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1186
_reflns_number_total             2902
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6481.cif
_cod_data_source_block           I
_cod_database_code               2205334