Impact of Systematic Structural Variation on the Energetics of π–π Stacking Interactions and Associated Computed Charge Transfer Integrals of Crystalline Diketopyrrolopyrroles
Calvo-Castro, Jesus; Warzecha, Monika; Kennedy, Alan R.; McHugh, Callum J.; McLean, Andrew J.; Crystal Growth & Design 14 (2014) 4849–; doi:10.1021/cg5010165

data_4511790
_publ_section_title
;
 Impact of Systematic Structural Variation on the Energetics of \p--\p
 Stacking Interactions and Associated Computed Charge Transfer Integrals
 of Crystalline Diketopyrrolopyrroles
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4849
_journal_paper_doi               10.1021/cg5010165
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H24 N2 O2'
_chemical_formula_weight         468.53
_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           SHELXL-97
_cell_angle_alpha                74.624(8)
_cell_angle_beta                 83.442(7)
_cell_angle_gamma                86.913(7)
_cell_formula_units_Z            1
_cell_length_a                   5.8501(5)
_cell_length_b                   7.8284(6)
_cell_length_c                   13.0761(12)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      73.0329
_cell_measurement_theta_min      5.8589
_cell_volume                     573.46(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4553
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.18
_diffrn_reflns_theta_min         5.86
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0536P)^2^+0.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                1987
_reflns_number_total             2231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg5010165_si_006.cif
_cod_data_source_block           mchughh
_cod_depositor_comments          'Adding full bibliography for 4511790.cif.'
_cod_original_cell_volume        573.46(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511790