data_2000800
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1354
_journal_page_last  1357
_publ_section_title
; ?
;
loop_
_publ_author_name
 'Cousson, A.'
 'Nectoux, F.'
 'Rizkalla, E.N.'
_chemical_formula_moiety  'C14 H7 Fe1 N2 O8,2(H2 O1)'
_chemical_formula_sum  'C14 H11 Fe1 N2 O10'
_chemical_formula_weight  423.093
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_cell_length_a  8.860(8)
_cell_length_b  11.007(2)
_cell_length_c  16.316(4)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  1591.0(10)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  17.5
_cell_measurement_theta_max  18
_cell_measurement_temperature  293
_exptl_crystal_description  'Rectangular prism'
_exptl_crystal_colour  'Green'
_exptl_crystal_size_max  0.40
_exptl_crystal_size_mid  0.20
_exptl_crystal_size_min  0.15
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.766
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  10.05
_exptl_absorpt_correction_type  'empirical'
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.293
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_measurement_device  'Enraf-Nonius'
_diffrn_measurement_method  '\w-2\q'
_diffrn_reflns_number  2218
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_theta_max  28.00
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  13
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  17
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  25
_diffrn_standards_number  2
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%  1.7
_reflns_number_total  2218
_reflns_number_observed  1566
_reflns_observed_criterion  I>3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.040
_refine_ls_goodness_of_fit_obs  2.15
_refine_ls_number_reflns  1566
_refine_ls_number_parameters  251
_refine_ls_hydrogen_treatment  'refU'
_refine_ls_weighting_scheme  unit
_refine_ls_shift/esd_max  0.746
_refine_diff_density_max  0.2
_refine_diff_density_min  -0.5
_refine_ls_extinction_method  'according to Larson (1969)'
_refine_ls_extinction_coef  52(4)
_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(1) .0000 .0000 .5385(2) .0314
 Fe(2) .0000 .5000 .4158(2) .0319
 C(1) -.1490(10)
      -.1760(10)
         .6450(6) .0332
 C(2) -.0680(10)
      -.0853(9) .7033(6) .0337
 C(3) -.0730(10)
      -.0960(9) .7882(8) .0445
 C(4) .0000 .0000 .8373(6) .0407
 C(5) -.7660(10)
      -.0982(9) .4355(8) .0308
 C(6) -.8850(10)
      -.0555(8) .3761(5) .0216
 C(7) -.8810(10)
      -.0540(10)
         .2886(7) .0414
 C(8) -1.0000 .0000 .2510(10)
          .0559
 C(9) -.1410(10)
      -.3303(9) .3107(8) .0352
 C(10) -.0770(10)
       -.4101(8) .2486(6) .0260
 C(11) -.0780(10)
       -.4150(10)
       .1646(7) .0376
 C(12) .0000 -.5000 .1306(7) .0429
 C(13) -.7750(10)
       -.3990(9) .5241(6) .0319
 C(14) -.8899(9) -.4494(9) .5821(6) .0280
 C(15) -.8890(10)
       -.4389(9) .6632(7) .0308
 C(16) -1.0000 -.5000 .7093(9) .0357
 N(1) .0000 .0000 .6642(8) .0388
 N(2) -1.000 .0000 .4136(7) .0166
 N(3) .0000 -.5000 .2880(7) .0211
 N(4) -1.000 -.5000 .5399(9) .0320
 O(1) -.1193(9) -.1477(7) .5688(4) .0424
 O(2) -.2290(10)
      -.2579(6) .6640(6) .0430
 O(3) -.8046(9) -.0866(8) .5084(5) .0451
 O(4) -.6515(8) -.1371(6) .3995(4) .0417
 O(5) -.1088(9) -.3464(6) .3845(4) .0389
 O(6) -.2290(10)
      -.2476(6) .2832(6) .0530
 O(7) -.8074(8) -.4090(6) .4464(5) .0347
 O(8) -.6507(9) -.3590(8) .5430(6) .0479
 O(100) -.3597(8) -.3332(8) .5274(6) .0462
 O(200) -.3702(8) -.1719(7) .4228(6) .0450
 H(1) -.3536 -.2486 .4779 ?
 H(3) -.1254 -.1575 .8194 ?
 H(4) .0000 .0000 .8894 ?
 H(7) -.7964 -.1064 .2577 ?
 H(8) -1.0000 .0000 .1921 ?
 H(11) -.1357 -.3453 .1335 ?
 H(12) .0000 -.5000 .0638 ?
 H(15) -.7850 -.3933 .6946 ?
 H(16) -1.0000 -.5000 .7615 ?
 H(101) -.4789 -.3425 .5437 ?
 H(102) -.3236 -.2981 .5787 ?
 H(201) -.4729 -.1508 .4187 ?
 H(202) -.3100 -.2019 .3773 ?