#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000586.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_2000586
loop_
_publ_author_name
'Dušek, M.'
'Petříček, V.'
'Kameníček, J.'
'Šindelář, Z.'
_publ_section_title
;Structure of
 μ-(tetraphthalato)-bis[N,N'-ethylenebis(salicylaldiminato)iron(III)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1579
_journal_page_last               1582
_journal_paper_doi               10.1107/S0108270192000982
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C40 H32 Fe2 N4 O8'
_chemical_formula_weight         808.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9540(10)
_cell_length_b                   17.196(3)
_cell_length_c                   15.333(2)
_cell_volume                     1808.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.848
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_meas      1.51
_exptl_crystal_F_000             832
_cod_data_source_file            al0515.cif
_cod_data_source_block           al0515_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000586
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe .15170(10) .53965(6) .66621(6)
O(1) .3545(7) .5721(3) .7745(3)
O(2) .1225(7) .4943(3) .8004(3)
O(3) .2509(6) .6172(3) .5976(3)
O(4) .2896(7) .4500(3) .6375(3)
N(1) -.1052(8) .4793(3) .6132(3)
N(2) -.0701(8) .6175(3) .6787(3)
C(1) .5830(10) .5384(4) .9377(4)
C(2) .3920(10) .5137(3) .9168(4)
C(3) .3070(10) .4762(4) .9798(4)
C(4) .2810(10) .5271(4) .8279(4)
C(5) -.1170(10) .4061(5) .5974(4)
C(6) -.2850(10) .5259(5) .6064(5)
C(7) -.2580(10) .5800(5) .6831(5)
C(8) -.0560(10) .6916(5) .6754(5)
C(9) .1110(10) .7314(5) .6523(4)
C(10) .2530(10) .6932(4) .6138(4)
C(11) .4020(10) .7373(5) .5872(6)
C(12) .411(2) .8155(8) .5999(8)
C(13) .275(3) .8520(6) .6387(9)
C(14) .122(2) .8133(5) .6649(6)
C(15) .2370(10) .3751(4) .6293(5)
C(16) .0420(10) .3525(4) .6063(4)
C(17) .0030(10) .2708(5) .5975(5)
C(18) .147(2) .2181(5) .6092(6)
C(19) .338(2) .2414(5) .6361(8)
C(20) .3850(10) .3188(5) .6451(6)
H(1) .640(10) .566(4) .894(4)
H(3) .180(10) .452(4) .963(4)
H(5) -.230(10) .387(4) .576(4)
H(61) -.300(10) .557(4) .546(5)
H(62) -.390(10) .490(4) .616(4)
H(71) -.220(10) .552(4) .734(5)
H(72) -.360(10) .627(4) .678(4)
H(8) -.130(10) .721(4) .672(5)
H(11) .500(10) .713(4) .561(5)
H(12) .500(10) .843(4) .585(5)
H(13) .270(10) .895(4) .642(5)
H(14) .020(10) .837(4) .684(5)
H(17) -.120(10) .264(4) .573(4)
H(18) .100(10) .155(4) .601(4)
H(19) .410(10) .210(4) .630(5)
H(20) .510(10) .335(4) .667(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe O(1) 2.069(4)
Fe O(2) 2.241(5)
Fe O(3) 1.898(5)
Fe O(4) 1.905(5)
Fe N(1) 2.109(5)
Fe N(2) 2.075(6)
O(1) C(4) 1.292(9)
O(2) C(4) 1.248(9)
O(3) C(10) 1.330(9)
O(4) C(15) 1.339(9)
N(1) C(5) 1.280(10)
N(1) C(6) 1.474(9)
N(2) C(7) 1.469(9)
N(2) C(8) 1.280(10)
C(1) C(2) 1.380(10)
C(1) C(3) 1.388(8)
C(1) H(1) 0.96(7)
C(2) C(3) 1.374(9)
C(2) C(4) 1.469(8)
C(3) H(3) 0.97(7)
C(5) C(16) 1.430(10)
C(5) H(5) 0.87(7)
C(6) C(7) 1.490(10)
C(6) H(61) 1.06(7)
C(6) H(62) 0.98(8)
C(7) H(71) 0.92(7)
C(7) H(72) 1.07(7)
C(8) C(9) 1.440(10)
C(8) H(8) 0.72(8)
C(9) C(10) 1.400(10)
C(9) C(14) 1.420(10)
C(10) C(11) 1.400(10)
C(11) C(12) 1.36(2)
C(11) H(11) 0.94(8)
C(12) C(13) 1.35(2)
C(12) H(12) 0.84(8)
C(13) C(14) 1.37(2)
C(13) H(13) 0.74(7)
C(14) H(14) 0.91(8)
C(15) C(16) 1.400(10)
C(15) C(20) 1.400(10)
C(16) C(17) 1.430(10)
C(17) C(18) 1.340(10)
C(17) H(17) 0.88(7)
C(18) C(19) 1.38(2)
C(18) H(18) 1.13(7)
C(19) C(20) 1.370(10)
C(19) H(19) 0.75(7)
C(20) H(20) 0.92(7)
