data_2002004
_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 'Fe (C12 H14 O4) (C1 O1)3'
_chemical_formula_sum 'C15 H14 Fe O7'
_chemical_formula_weight 361.96
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_cell_length_a 8.1800(10)
_cell_length_b 8.0970(10)
_cell_length_c 23.059(4)
_cell_angle_alpha  90
_cell_angle_beta 91.030(10)
_cell_angle_gamma  90
_cell_volume 1527.0(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 70
_cell_measurement_theta_min 9
_cell_measurement_theta_max 26
_cell_measurement_temperature 293
_exptl_crystal_description 'prism'
_exptl_crystal_colour 'orange'
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.58
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.02
_exptl_absorpt_correction_type 'numerical'
_exptl_absorpt_correction_T_min 0.744
_exptl_absorpt_correction_T_max 0.770
_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 4035
_diffrn_reflns_av_R_equivalents 0.02
_diffrn_reflns_theta_max 28
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_limit_l_max 30
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0.9
_reflns_number_total 3652
_reflns_number_observed 2849
_reflns_observed_criterion F>2.5\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.029
_refine_ls_wR_factor_obs 0.038
_refine_ls_goodness_of_fit_obs 1.80
_refine_ls_number_reflns 2849
_refine_ls_number_parameters 264
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme
; w=1/\s(F~o~)^2^=[4xF~o~^2^/\s(F~o~^2^)^2^]
;
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.246
_refine_diff_density_min -0.382
_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 .83091(3) .17953(3) .603610(10)
 .03410(10)
O1 .4761(2) .1551(2) .61130(10)
  .0703(9)
O2 .8039(2) .0972(2) .47950(10)
  .0786(10)
O3 .8506(2) -.1370(2) .66590(10)
   .0714(10)
O4 .7967(2) .4807(2) .75610(10)
  .0757(9)
O5 .6401(2) .2745(2) .72520(10)
  .0456(6)
O6 .5801(2) .5327(2) .63010(10)
  .0510(7)
O7 .7165(2) .6198(2) .55280(10)
  .0517(7)
C1 1.0508(2) .3123(2) .68320(10)
   .0397(8)
C2 .8711(2) .3487(2) .66940(10)
  .0312(7)
C3 .8507(2) .4340(2) .61530(10)
  .0325(7)
C4 1.0118(2) .4611(2) .58490(10)
   .0411(8)
C5 1.0700(2) .2849(3) .57910(10)
   .0450(9)
C6 1.0917(2) .2059(2) .63140(10)
   .0435(9)
C7 1.1549(2) .4718(3) .68250(10)
   .0520(10)
C8 1.1334(2) .5589(3) .62350(10)
   .0514(10)
C9 .7646(2) .3773(2) .72090(10)
  .0361(7)
C10 .5340(3) .3034(3) .77410(10)
   .0592(11)
C11 .7025(2) .5307(2) .60160(10)
   .0352(7)
C12 .5749(3) .7165(3) .53640(10)
   .0675(12)
C13 .6144(2) .1697(2) .60950(10)
   .0442(9)
C14 .8168(2) .1307(3) .52750(10)
   .0483(9)
C15 .8488(2) -.0152(2) .64160(10)
.0454(9)
H1 1.062(2) .253(2) .7170(10)
.039(5)
H4 .999(2) .517(2) .5490(10)
   .045(5)
H5 1.106(2) .244(3) .5450(10)
.052(6)
H6 1.137(2) .105(2) .6360(10)
.048(5)
H7A 1.116(3) .540(3) .7120(10)
 .065(7)
H7B 1.275(3) .436(3) .6880(10)
 .069(7)
H8A 1.087(3) .673(3) .6270(10)
 .086(9)
H8B 1.239(3) .561(3) .6020(10)
 .060(6)
H10B .507(3) .416(3) .7790(10)
 .068(7)
H10C .448(3) .234(3) .7750(10)
 .081(8)
H10A .588(3) .291(3) .8050(10)
 .074(8)
H12A .480(3) .637(3) .5260(10)
 .084(8)
H12B .611(4) .773(4) .5020(10)
 .112(10)
H12C .533(4) .775(4) .5690(10)
 .110(10)