Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.
Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.; The journal of physical chemistry. A 116 (2012) 8718–8730; doi:10.1021/jp3025182

data_1508256
_publ_section_title
;
 Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon
 Phthalocyanines and Other Oligomeric and Polymeric Cofacial
 Phthalocyanines.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8718
_journal_page_last               8730
_journal_paper_doi               10.1021/jp3025182
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'C132 H126 N24 O4 Si5'
_chemical_formula_weight         2253.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                87.529(2)
_cell_angle_beta                 74.499(2)
_cell_angle_gamma                76.100(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3609(12)
_cell_length_b                   19.9352(16)
_cell_length_c                   21.5817(18)
_cell_measurement_temperature    299(2)
_cell_volume                     5778.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.2872
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55481
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         28021
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.2466
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7133
_reflns_number_total             28021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp3025182_si_002.cif
_cod_data_source_block           hexyl-trimer
_cod_database_code               1508256