data_2005690
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2766
_journal_page_last 	2768
_publ_section_title 	
;
mer-Triaqua(chloranilato-O,O')chloroiron(III) Pentahydrate
;
_chemical_formula_iupac 	'[Fe Cl (C6 Cl2 O4) (H2 O1)3], 5H2 O1'
_chemical_formula_sum 	'C6 H16 Cl3 Fe O12'
_chemical_formula_weight 	442.39
_symmetry_cell_setting 	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, -z-1/2'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	14.880(5)
_cell_length_b 	7.044(4)
_cell_length_c 	16.836(8)
_cell_angle_alpha 	90.00
_cell_angle_beta 	110.93(5)
_cell_angle_gamma 	90.00
_cell_volume 	1648.2(13)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.783
_exptl_crystal_density_meas 	1.77(2)
_cell_measurement_temperature 	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Fe 1 0.47044(3) 0.15006(7) 0.22442(3) 0.02459(14)
 Cl1 1 0.35393(5) 0.14030(13) 0.47288(5) 0.0309(2)
 Cl2 1 0.74748(6) 0.44015(15) 0.45119(5) 0.0376(2)
 Cl3 1 0.54999(6) 0.15857(14) 0.13292(5) 0.0394(2)
 O1 1 0.41106(14) 0.1828(3) 0.31871(12) 0.0267(5)
 O2 1 0.56726(15) 0.3169(3) 0.30933(12) 0.0301(6)
 O3 1 0.5313(2) 0.2749(4) 0.61509(12) 0.0337(6)
 O4 1 0.69270(15) 0.3984(4) 0.60539(12) 0.0333(6)
 O5 1 0.3804(2) 0.3563(4) 0.1623(2) 0.0345(6)
 O6 1 0.3681(2) -0.0419(4) 0.1663(2) 0.0323(6)
 O7 1 0.5437(2) -0.0763(4) 0.2902(2) 0.0347(6)
 C1 1 0.4726(2) 0.2362(5) 0.3903(2) 0.0227(7)
 C2 1 0.5655(2) 0.3115(4) 0.3850(2) 0.0239(7)
 C3 1 0.6396(2) 0.3649(5) 0.4571(2) 0.0245(7)
 C4 1 0.6297(2) 0.3537(5) 0.5371(2) 0.0235(7)
 C5 1 0.5347(2) 0.2818(4) 0.5434(2) 0.0225(7)
 C6 1 0.4602(2) 0.2275(5) 0.4672(2) 0.0231(7)
 O8 1 0.6952(2) 0.3583(4) 0.77274(15) 0.0349(6)
 O9 1 0.7308(2) -0.1001(4) 0.3473(2) 0.0415(7)
 O10 1 0.8742(2) -0.0032(5) 0.5152(2) 0.0439(7)
 O11 1 0.8282(2) 0.0721(5) 0.2587(2) 0.0447(7)
 O12 1 0.9560(3) 0.2089(5) 0.4144(2) 0.0544(8)
 H51 1 0.3808(26) 0.3929(53) 0.1186(16) 0.045(12)
 H52 1 0.3534(26) 0.4313(47) 0.1802(23) 0.049(14)
 H61 1 0.3569(31) -0.1342(43) 0.1885(25) 0.060(15)
 H62 1 0.3180(20) -0.0028(61) 0.1358(22) 0.063(15)
 H71 1 0.6013(15) -0.0777(53) 0.3059(21) 0.035(11)
 H72 1 0.5267(30) -0.1319(57) 0.3229(22) 0.065(16)
 H81 1 0.6823(30) 0.3542(66) 0.7233(14) 0.066(15)
 H82 1 0.7517(15) 0.3533(64) 0.7891(24) 0.058(15)
 H91 1 0.7612(24) -0.0541(54) 0.3218(21) 0.045(13)
 H92 1 0.7641(29) -0.0955(69) 0.3966(15) 0.078(17)
 H101 1 0.8968(28) 0.0734(48) 0.4933(24) 0.053(15)
 H102 1 0.9158(27) -0.0817(54) 0.5309(28) 0.075(19)
 H111 1 0.8013(31) 0.1516(52) 0.2248(23) 0.072(17)
 H112 1 0.8520(39) 0.0038(75) 0.2346(33) 0.124(26)
 H121 1 0.9624(39) 0.3224(32) 0.4152(32) 0.090(20)
 H122 1 0.9259(30) 0.1726(64) 0.3681(17) 0.074(17)