Structure‒property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state
Jiménez, Ángel J.; Lin, Mei-Jin; Burschka, Christian; Becker, Johannes; Settels, Volker; Engels, Bernd; Würthner, Frank; Chemical Science 5 (2014) 608–; doi:10.1039/c3sc52344f

data_1513639
_publ_section_title
;
 Structure--property relationships for 1,7-diphenoxy-perylene bisimides in
 solution and in the solid state
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              608
_journal_paper_doi               10.1039/c3sc52344f
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         '2(C52 H46 N2 O6), C H2 Cl2'
_chemical_formula_sum            'C52.5 H47 Cl N2 O6'
_chemical_formula_weight         837.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.723(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8894(13)
_cell_length_b                   12.5211(6)
_cell_length_c                   15.4873(7)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.63
_cell_volume                     4438.3(4)
_computing_cell_refinement       Bruker-SAINT
_computing_data_collection       Bruker-SAINT
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    CCDC-Mercury
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker-kappa_APEX2_CCD
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_monochromator  MONTEL_multi_layer_optics
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40123
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  .7454
_exptl_absorpt_correction_T_min  .6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+2.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3634
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52344f.txt
_cod_data_source_block           kr567q-srb
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C52.50 H47 Cl N2 O6'
_cod_database_code               1513639