#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002012.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_2002012
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 394
_journal_page_last 398
_publ_section_title
;
?
;
loop_
_publ_author_name
'Hsu, L.-Y.'
'Nordman, C.E.'
'Kenny, D.H.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C16 H14 N4 O4'
_chemical_formula_weight 326.3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 7.815(2)
_cell_length_b 7.0700(10)
_cell_length_c 14.475(3)
_cell_angle_alpha  90
_cell_angle_beta 97.07(3)
_cell_angle_gamma  90
_cell_volume 793.8(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 15
_cell_measurement_theta_min 10.4
_cell_measurement_theta_max 12.3
_cell_measurement_temperature 293
_exptl_crystal_description 'plate'
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.1
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.365
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.109
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Syntex P-1'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 2638
_diffrn_reflns_av_R_equivalents 0.035
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_standards_number 3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% none
_reflns_number_total 2325
_reflns_number_observed 1119
_reflns_observed_criterion I>2.3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.055
_refine_ls_wR_factor_obs 0.040
_refine_ls_goodness_of_fit_obs 2.375
_refine_ls_number_reflns 1119
_refine_ls_number_parameters 136
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme 'w = \s^-2^'
_refine_ls_shift/esd_max 0.142
_refine_diff_density_max 0.24
_refine_diff_density_min -0.26
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .6230(3) .3485(4) .1868(2)
C2 .4719(4) .3054(4) .2246(2)
C3 .4606(4) .2927(5) .3118(2)
C4 .6099(5) .3190(5) .3797(2)
C5 .7644(5) .3555(5) .3458(2)
C6 .7714(4) .3708(5) .2503(2)
C7 .6253(3) .3868(4) .0862(2)
C8 .7770(5) .3227(6) .0399(2)
N1 .4952(3) .4823(4) .04790(10)
N2 .3123(4) .2563(5) .1625(2)
O1 .3226(3) .1346(4) .1038(2)
O2 .1803(3) .3392(5) .1765(2)
H3 .347(5) .250(5) .340(2)
H4 .602(4) .310(5) .443(3)
H5 .862(5) .385(5) .388(3)
H6 .878(4) .408(5) .227(2)
H81 .862(5) .253(5) .079(3)
H82 .737(5) .224(5) .003(3)
H83 .803(5) .413(6) -.004(3)