#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002003.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_2002003
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 378
_journal_page_last 381
loop_
_publ_author_name
'Irngartinger, H.'
'Oeser, T.'
'Kohler, C.-M.'
_chemical_formula_moiety '[Fe1 (C10 H8 N2) (C1 O1)3]'
_chemical_formula_sum 'C13 H8 Fe1 N2 O3'
_chemical_formula_weight 296.07
_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 6.525(2)
_cell_length_b 13.183(4)
_cell_length_c 14.031(6)
_cell_angle_alpha  90
_cell_angle_beta 99.16(4)
_cell_angle_gamma  90
_cell_volume 1191.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10
_cell_measurement_theta_max 17
_cell_measurement_temperature 293
_exptl_crystal_description '?'
_exptl_crystal_colour 'orange--yellow'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.65
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.27
_exptl_absorpt_correction_type 'numerical'
_exptl_absorpt_correction_T_min 0.684
_exptl_absorpt_correction_T_max 0.744
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71071
_diffrn_measurement_device 'Enraf--Nonius CAD-4'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 3235
_diffrn_reflns_av_R_equivalents 0.02
_diffrn_reflns_theta_max 28
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 3.7
_reflns_number_total 2853
_reflns_number_observed 2270
_reflns_observed_criterion F>3.0\s(F)
_refine_ls_structure_factor_coef Fsqr
_refine_ls_R_factor_obs 0.028
_refine_ls_wR_factor_obs 0.036
_refine_ls_goodness_of_fit_obs 1.64
_refine_ls_number_reflns 2270
_refine_ls_number_parameters 204
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme
; 1/\s(F~o~)^2^=[4x(F~o~^2^)/\s(F~o~^2^)^2^]
;
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.533
_refine_diff_density_min -0.315
_refine_ls_extinction_method ?
_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
Fe -.02400(4) .14982(2) .15223(2) .02470(10)
O1 .2677(3) .06070(10)
 .03530(10)
  .0528(8)
O2 -.3167(3) -.01590(10)
   .17400(10)
.0553(8)
O3 .2651(3) .0923(2) .32470(10)
  .0630(9)
N1 -.2266(3) .2289(2) .39010(10)
   .0476(9)
N2 .3067(3) .36970(10)
 .3105(2) .0448(9)
C1 -.3701(3) .27220(10)
  .13200(10)
   .0287(7)
C2 -.1837(3) .25980(10)
  .21270(10)
   .0248(7)
C3 .0039(3) .30180(10)
 .18570(10)
  .0253(7)
C4 -.0340(3) .34720(10)
  .08440(10)
   .0297(7)
C5 -.1131(3) .2542(2) .02690(10)
   .0311(8)
C6 -.2914(3) .2141(2) .05170(10)
   .0303(8)
C7 -.4054(3) .3841(2) .1024(2) .0374(9)
C8 -.2030(3) .4297(2) .0761(2) .0373(9)
C9 .1706(3) .33900(10)
 .25590(10)
  .0286(7)
C10 -.2088(3) .2444(2) .31140(10)
.0301(7)
C11 .1541(3) .0963(2) .07890(10)
   .0342(8)
C12 -.2039(3) .0459(2) .16180(10)
.0344(8)
C13 .1504(3) .1137(2) .2579(2) .0366(9)
H1 -.489(3) .239(2) .1490(10)
.035(6)
H4 .085(4) .376(2) .065(2) .044(6)
H5 -.063(3) .2340(10)
-.0280(10)
 .022(5)
H6 -.364(3) .1590(10)
.016(2) .032(6)
H7B -.519(3) .385(2) .044(2) .036(6)
H7A -.449(3) .422(2) .1580(10)
 .033(5)
H8A -.153(4) .483(2) .119(2) .047(7)
H8B -.229(4) .455(2) .009(2) .046(6)