Bis-morpholine-Substituted Perylene Bisimides: Impact of Isomeric Arrangement on Electrochemical and Spectroelectrochemical Properties
Gudrun Goretzki; E. Stephen Davies; Stephen P. Argent; Wassim Z. Alsindi; Alexander J. Blake; John E. Warren; Jonathan McMaster; Neil R. Champness; Journal of Organic Chemistry 73 (2008) 8808–8814; doi:10.1021/jo801557e

data_4023843
_publ_section_title
;
 Bis-morpholine-Substituted Perylene Bisimides: Impact
 of Isomeric Arrangement on Electrochemical and
 Spectroelectrochemical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8808
_journal_page_last               8814
_journal_paper_doi               10.1021/jo801557e
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C40 H40 N4 O6, 0.25(C6 H14)'
_chemical_formula_sum            'C41.5 H43.5 N4 O6'
_chemical_formula_weight         694.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                82.656(1)
_cell_angle_beta                 84.973(1)
_cell_angle_gamma                70.402(1)
_cell_formula_units_Z            4
_cell_length_a                   14.254(2)
_cell_length_b                   15.314(2)
_cell_length_c                   17.471(2)
_cell_measurement_reflns_used    3808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.29
_cell_volume                     3559.0(12)
_computing_cell_refinement       'Bruker Saint v7.23A'
_computing_data_collection       'Bruker Apex2 v2.1-0'
_computing_data_reduction        'Bruker Saint v7.23A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD Diffractometer'
_diffrn_measurement_method       'fine slice \w scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6911
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                6334
_reflns_number_total             13541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801557e_si_002.cif
_cod_data_source_block           17mobu
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023843