Impact of Aromatic Ring Count on the Ability to Participate in Attractive Interactions. Crystal Structure (X-ray) and Solid State Computational (DFT/QTAIM/RDS/Hirshfeld-surfaces) Study of 1,4-di(2-phenyl-1H-imidazol-4-yl)benzene. A Potential Nanotechnology Intrinsic Component
Latosińska, Jolanta Natalia; Latosińska, Magdalena; Maurin, Jan Krzysztof; Kazimierczuk, Zygmunt; Crystal Growth & Design 15 (2015) 5464–; doi:10.1021/acs.cgd.5b01104

data_4516473
_publ_section_title
;
 Impact of Aromatic Ring Count on the Ability to Participate in Attractive
 Interactions. Crystal Structure (X-ray) and Solid State Computational
 (DFT/QTAIM/RDS/Hirshfeld-surfaces) Study of
 1,4-di(2-phenyl-1H-imidazol-4-yl)benzene. A Potential Nanotechnology
 Intrinsic Component
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5464
_journal_paper_doi               10.1021/acs.cgd.5b01104
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C24 H18 N4'
_chemical_formula_weight         362.42
_chemical_name_systematic
; 
1,4-di(2-phenyl-1H-imidazol-4-yl)benzene 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 98.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.01790(10)
_cell_length_b                   28.8971(6)
_cell_length_c                   12.9362(3)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9808
_cell_measurement_theta_min      3.0560
_cell_volume                     1853.92(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'XP, (Bruker-AXS, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13278
_diffrn_reflns_theta_full        70.11
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4777
_exptl_crystal_size_mid          0.4185
_exptl_crystal_size_min          0.0462
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1301P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                2358
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01104_si_001.cif
_cod_data_source_block           la03abs-1
_cod_database_code               4516473
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_theta     64.99