#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003676.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_2003676
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1420
_journal_page_last    	1423
_publ_section_title
;
Pair Stacking of 10-(4-Nitrophenyl)-5(10H)-phenazinyl Radicals
;
_chemical_formula_moiety    	'C18 H12 N3 O2,0.5C6 H6'
_chemical_formula_sum    	'C21 H15 N3 O2'
_chemical_formula_weight    	341.37
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.735(1)
_cell_length_b    	8.066(1)
_cell_length_c    	14.319(2)
_cell_angle_alpha    	103.94(2)
_cell_angle_beta    	98.20(2)
_cell_angle_gamma    	107.83(2)
_cell_volume    	802.4(6)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.413
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	'none'
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	30
_cell_measurement_theta_min    	12
_cell_measurement_theta_max    	16
_exptl_absorpt_coefficient_mu    	0.0871
_cell_measurement_temperature    	300
_exptl_crystal_description    	'isometric prisms'
_exptl_crystal_size_max    	0.2
_exptl_crystal_size_mid    	0.2
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Black'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4 four circle'
_diffrn_measurement_method    	'\w/2\q scans'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3280
_reflns_number_total    	3145
_reflns_number_observed    	1561
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.026
_diffrn_reflns_theta_max    	26
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	-9
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	-17
_diffrn_reflns_limit_l_max    	17
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	90
_diffrn_standards_decay_%    	<3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.033
_refine_ls_wR_factor_obs    	0.035
_refine_ls_goodness_of_fit_obs    	1.14
_refine_ls_number_reflns    	1516
_refine_ls_number_parameters    	295
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme
;                    sigma
w = 1/\s^2^(F)
;
_refine_ls_shift/esd_max    	<0.001
_refine_diff_density_max    	0.09
_refine_diff_density_min    	-0.12
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) 0.4316(3) 0.7431(3) 0.5238(2) 0.0444(6)
    C(2) 0.4526(3) 0.7158(3) 0.4284(2) 0.0526(6)
    C(3) 0.3508(3) 0.5511(3) 0.3563(2) 0.0535(6)
    C(4) 0.2318(3) 0.4142(3) 0.3800(2) 0.0489(6)
    C(4a) 0.2056(2) 0.4337(2) 0.4771(1) 0.0396(6)
    N(5) 0.0888(2) 0.2897(2) 0.4971(1) 0.0436(5)
    C(5a) 0.0718(3) 0.3142(2) 0.5924(1) 0.0376(5)
    C(6) -0.0447(3) 0.1668(3) 0.6165(2) 0.0474(6)
    C(7) -0.0733(3) 0.1838(3) 0.7098(2) 0.0514(7)
    C(8) 0.0151(3) 0.3493(3) 0.7830(2) 0.0487(6)
    C(9) 0.1316(3) 0.4963(3) 0.7635(1) 0.0420(6)
    C(9a) 0.1627(2) 0.4816(2) 0.6690(1) 0.0349(5)
    N(10) 0.2787(2) 0.6277(2) 0.6450(1) 0.0377(4)
    C(10a) 0.3068(2) 0.6054(2) 0.5490(1) 0.0370(5)
    C(1') 0.3591(3) 0.8067(2) 0.7157(1) 0.0352(5)
    C(2') 0.5016(3) 0.8440(3) 0.7966(2) 0.0542(6)
    C(3') 0.5796(3) 1.0171(3) 0.8622(2) 0.0466(6)
    C(4') 0.5145(3) 1.1496(3) 0.8452(1) 0.0383(5)
    C(5') 0.3712(3) 1.1146(2) 0.7658(1) 0.0365(5)
    C(6') 0.2929(3) 0.9413(3) 0.7007(1) 0.0365(5)
    N(4') 0.6009(2) 1.3363(2) 0.9134(1) 0.0511(5)
    O(4"A) 0.7214(2) 1.3648(2) 0.9856(1) 0.0886(6)
    O(4"B) 0.5499(2) 1.4552(2) 0.8935(1) 0.0717(5)
    C(1B) 0.0553(3) -0.0451(3) -0.0861(2) 0.556(7)
    C(2B) 0.1158(3) 0.1344(3) -0.0290(2) 0.0527(6)
    C(3B) 0.0604(3) 0.1789(3) 0.0573(2) 0.0525(7)
    H(1) 0.507(2) 0.859(2) 0.574(1) 0.060(5)
    H(2) 0.542(2) 0.811(2) 0.412(1) 0.065(5)
    H(3) 0.372(2) 0.536(2) 0.289(1) 0.072(5)
    H(4) 0.161(2) 0.296(2) 0.335(1) 0.038(4)
    H(6) -0.102(2) 0.058(2) 0.567(1) 0.054(5)
    H(7) -0.152(2) 0.080(2) 0.723(1) 0.069(5)
    H(8) -0.008(2) 0.356(2) 0.847(1) 0.054(5)
    H(9) 0.194(2) 0.608(2) 0.814(1) 0.050(4)
    H(2') 0.545(2) 0.752(2) 0.806(1) 0.058(5)
    H(3') 0.674(2) 1.047(2) 0.916(1) 0.042(4)
    H(5') 0.330(2) 1.208(2) 0.758(1) 0.042(4)
    H(6') 0.189(2) 0.912(2) 0.644(1) 0.051(4)
    H(1B) 0.096(3) -0.072(3) -0.146(2) 0.092(7)
    H(2B) 0.192(2) 0.222(2) -0.051(1) 0.064(5)
    H(3B) 0.104(3) 0.304(3) 0.097(1) 0.087(6)