#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003031
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     55
_journal_page_last     69
_publ_section_title
;
Crystal and Molecular Structures of Diazapyrenes and a Study of pi...pi
Interactions
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
    _publ_author_name
    'Koji\'c-Prodi\'c, Biserka'
    'Kiralj, Rudolf'
    '\<Zini\'c, Mladen'
    'Piantanida, Ivo'
_chemical_name_systematic
;
2,7-dimethyl-4,9-diazapyrene
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C16 H12 N2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     232.286
_chemical_melting_point     ?
_symmetry_cell_setting     'monoclinic'
loop_
    _symmetry_equiv_pos_as_xyz
    'X, Y, Z'
    '-X, Y, -Z'
    'X+1/2, Y+1/2, Z'
    '-X+1/2, Y+1/2, -Z'
    '-X, -Y, -Z'
    'X, -Y, Z'
    '-X+1/2, -Y+1/2, -Z'
    'X+1/2, -Y+1/2, Z'
_cell_length_a     12.4968(3)
_cell_length_b     11.4751(4)
_cell_length_c     3.9615(3)
_cell_angle_alpha     90.00
_cell_angle_beta     96.800(10)
_cell_angle_gamma     90.00
_cell_volume     564.09(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     21
_cell_measurement_theta_min     10.54
_cell_measurement_theta_max     42.56
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.369
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     244
_exptl_absorpt_coefficient_mu     0.60
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     295(3)
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device     'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method     '\w/2\q'
_diffrn_reflns_number     1108
_diffrn_reflns_av_R_equivalents     0.0425
_diffrn_reflns_av_sigmaI/netI     0.0358
_diffrn_reflns_theta_min     5.25
_diffrn_reflns_theta_max     65.21
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     4
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     9
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_standards_number     3
_diffrn_standards_interval_count     44
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    1 -1 0
    -1 -3 2
    0 -3 -7
_reflns_number_total     508
_reflns_number_observed     322
_reflns_observed_criterion     '>2sigma(I)'
_refine_ls_structure_factor_coef     'Fsqd'
_refine_ls_matrix_type     'full'
_refine_ls_R_factor_all     0.0610
_refine_ls_R_factor_obs     0.0405
_refine_ls_wR_factor_all     0.1380
_refine_ls_wR_factor_obs     0.1237
_refine_ls_goodness_of_fit_all     0.896
_refine_ls_goodness_of_fit_obs     1.055
_refine_ls_restrained_S_all     0.896
_refine_ls_restrained_S_obs     1.055
_refine_ls_number_reflns     508
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_number_constraints     15
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.0939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.005
_refine_ls_shift/esd_mean     0.001
_refine_diff_density_max     0.19
_refine_diff_density_min     -0.12
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
'CAD4 (Enraf Nonius 1988) software <CELDIM> routine'
_computing_molecular_graphics
;
PLATON93 (Spek, 1982, 1990) & ORTEP (Johnson, 1965), PLUTON93 (Spek 1991)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    N4 0.0454(9) 0.2129(8) 0.940(3) 0.067(5) Uani d P 0.5 A
    C1 0.20167(13) 0.10471(15) 0.7671(4) 0.0577(6) Uani d . 1.0 .
    C2 0.25315(17) 0.00000 0.7111(6) 0.0574(8) Uani d P 0.5 .
    C4 0.0510(9) 0.2091(11) 0.953(4) 0.064(5) Uani d P 0.5 .
    C11 0.05070(15) 0.00000 0.9407(5) 0.0456(7) Uani d P 0.5 .
    C21 0.3642(2) 0.00000 0.5974(9) 0.0764(11) Uani d P 0.5 .
    C51 0.10093(12) 0.10675(14) 0.8818(4) 0.0512(6) Uani d . 1.0 .
    H1 0.2365(13) 0.1769(19) 0.727(5) 0.075(5) Uiso d . 1.0 .
    H4 0.073(3) 0.286(3) 0.892(8) 0.055(9) Uiso d P 0.5 A
    H211 0.3727(19) -0.064(2) 0.456(7) 0.145(11) Uiso calc R 1.0 .
    H212 0.422(3) 0.00000 0.773(11) 0.155(16) Uiso calc R 0.5 .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    N4 0.105(12) 0.034(4) 0.060(6) 0.009(4) 0.003(4) -0.003(3)
    C1 0.0543(11) 0.0636(12) 0.0539(10) -0.0104(8) 0.0012(8) 0.0054(7)
    C2 0.0513(14) 0.0742(16) 0.0450(13) 0.0000 -0.0009(10) 0.0000
    C4 0.045(8) 0.067(8) 0.083(8) -0.015(5) 0.014(4) 0.013(5)
    C11 0.0475(12) 0.0466(12) 0.0404(11) 0.0000 -0.0044(9) 0.0000
    C21 0.0547(17) 0.105(2) 0.0714(19) 0.0000 0.0157(14) 0.0000
    C51 0.0509(10) 0.0516(11) 0.0492(10) -0.0019(7) -0.0015(7) 0.0013(6)