#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000800
loop_
_publ_author_name
'Cousson, A.'
'Nectoux, F.'
'Rizkalla, E. N.'
_publ_section_title
;
 Structure of bis(dipicolinato)ferrate(III) dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1354
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270192002877
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H7 Fe1 N2 O8,2(H2 O1)'
_chemical_formula_sum            'C14 H11 Fe N2 O10'
_chemical_formula_weight         423.093
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.860(8)
_cell_length_b                   11.007(2)
_cell_length_c                   16.316(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      17.5
_cell_volume                     1591.2(15)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2218
_diffrn_reflns_theta_max         28.00
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.05
_exptl_absorpt_correction_T_max  1.293
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       52(4)
_refine_ls_extinction_method     'according to Larson (1969)'
_refine_ls_goodness_of_fit_obs   2.15
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1566
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.746
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1566
_reflns_number_total             2218
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1001.cif
_cod_data_source_block           du1001a
_cod_original_cell_volume        1591.0(10)
_cod_original_formula_sum        'C14 H11 Fe1 N2 O10'
_cod_database_code               2000800
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 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) Fe(1) N(1) 179.99
O(1) Fe(1) N(2) 104.3(2)
O(3) Fe(1) N(1) 103.9(3)
O(3) Fe(1) O(1) 97.4(4)
O(3) Fe(1) O(3) 152.2(5)
O(5) Fe(2) N(3) 75.3(2)
O(5) Fe(2) O(5) 150.6(4)
O(7) Fe(2) N(4) 75.8(2)
O(7) Fe(2) O(5) 94.2(3)
O(1) C(1) C(2) 109.8(8)
O(2) C(1) O(1) 123.2(11)
N(1) C(2) C(1) 112.3(9)
C(4) C(3) C(2) 117.6(10)
O(3) C(5) C(6) 112.8(9)
O(4) C(5) O(3) 135.3(9)
N(2) C(6) C(5) 112.6(9)
C(8) C(7) C(6) 116.0(11)
O(5) C(9) C(10) 119.6(9)
O(6) C(9) O(5) 125.3(11)
N(3) C(10) C(9) 107.8(9)
C(12) C(11) C(10) 117.2(11)
O(7) C(13) C(14) 115.6(8)
O(8) C(13) O(7) 118.4(10)
N(4) C(14) C(13) 109.3(10)
C(16) C(15) C(14) 118.9(9)
C(2) N(1) Fe(1) 119.8(7)
C(6) N(2) Fe(1) 117.2(6)
C(10) N(3) Fe(2) 118.2(6)
C(14) N(4) Fe(2) 121.5(7)
C(1) O(1) Fe(1) 122.2(7)
C(9) O(5) Fe(2) 118.2(7)
O(1) Fe(1) N(1) 75.7(2)
O(1) Fe(1) O(1) 151.4(4)
O(3) Fe(1) N(2) 76.1(3)
O(3) Fe(1) O(1) 89.5(3)
N(4) Fe(2) N(3) 179.99
O(5) Fe(2) N(4) 104.7(2)
O(7) Fe(2) N(3) 104.2(2)
O(7) Fe(2) O(5) 92.9(3)
O(7) Fe(2) O(7) 151.6(5)
O(2) C(1) C(2) 127.0(10)
C(3) C(2) C(1) 122.7(10)
N(1) C(2) C(3) 125.0(11)
C(3) C(4) C(3) 114.4(12)
O(4) C(5) C(6) 111.9(10)
C(7) C(6) C(5) 128.8(9)
N(2) C(6) C(7) 118.2(9)
C(7) C(8) C(7) 125.9(16)
O(6) C(9) C(10) 115.0(11)
C(11) C(10) C(9) 135.8(9)
N(3) C(10) C(11) 116.5(10)
C(11) C(12) C(11) 128.9(14)
O(8) C(13) C(14) 125.8(10)
C(15) C(14) C(13) 126.3(9)
N(4) C(14) C(15) 124.3(9)
C(15) C(16) C(15) 115.6(13)
C(2) N(1) C(2) 120.4(14)
C(6) N(2) C(6) 125.7(12)
C(10) N(3) C(10) 123.7(13)
C(14) N(4) C(14) 117.0(14)
C(5) O(3) Fe(1) 120.9(7)
C(13) O(7) Fe(2) 117.7(6)
H(3) C(3) C(2) 127.0(12)
H(4) C(4) C(3) 122.8(6)
H(7) C(7) C(8) 124.2(12)
H(11) C(11) C(10) 117.1(11)
H(12) C(12) C(11) 115.6(7)
H(15) C(15) C(16) 121.4(10)
H(101) O(100) H(1) 105.8(7)
H(102) O(100) H(101) 98.3(7)
H(202) O(200) H(1) 104.9(6)
O(200) H(1) O(100) 169.0(4)
H(3) C(3) C(4) 115.2(12)
H(7) C(7) C(6) 119.0(10)
H(8) C(8) C(7) 117.1(8)
H(11) C(11) C(12) 125.6(11)
H(15) C(15) C(14) 118.9(10)
H(16) C(16) C(15) 122.2(6)
H(102) O(100) H(1) 104.3(7)
H(201) O(200) H(1) 109.6(8)
H(202) O(200) H(201) 124.0(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) N(1) 2.050(10)
Fe(1) O(1) 2.001(7)
Fe(2) N(3) 2.080(10)
Fe(2) O(5) 2.012(7)
C(1) C(2) 1.550(10)
C(1) O(2) 1.190(10)
C(2) N(1) 1.290(10)
C(5) C(6) 1.510(10)
C(5) O(4) 1.240(10)
C(6) N(2) 1.337(9)
C(9) C(10) 1.460(10)
C(9) O(6) 1.280(10)
C(10) N(3) 1.362(9)
C(13) C(14) 1.500(10)
C(13) O(8) 1.220(10)
C(14) N(4) 1.320(10)
Fe(1) N(2) 2.040(10)
Fe(1) O(3) 2.036(9)
Fe(2) N(4) 2.030(10)
Fe(2) O(7) 2.040(7)
C(1) O(1) 1.310(10)
C(2) C(3) 1.39(2)
C(3) C(4) 1.480(10)
C(5) O(3) 1.250(10)
C(6) C(7) 1.430(10)
C(7) C(8) 1.360(10)
C(9) O(5) 1.250(10)
C(10) C(11) 1.37(2)
C(11) C(12) 1.290(10)
C(13) O(7) 1.300(10)
C(14) C(15) 1.33(2)
C(15) C(16) 1.410(10)
C(3) H(3) 0.960(10)
C(7) H(7) 1.070(10)
C(11) H(11) 1.050(10)
C(15) H(15) 1.165(8)
O(100) H(101) 1.094(7)
O(200) H(1) 1.241(9)
O(100) H(1) 1.233(9)
C(4) H(4) 0.850(10)
C(8) H(8) 0.95(2)
C(12) H(12) 1.090(10)
C(16) H(16) 0.850(10)
O(100) H(102) 0.976(9)
O(200) H(201) 0.941(7)
O(200) H(202) 0.972(9)