#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101217
loop_
_publ_author_name
'Dittmar, Heinrich'
'Böhn, Karlheinz'
'Walker, Nigel'
_publ_section_title
;
Crystal structure of tetrakis(3-methylpyrazole)iron(II) sulphate, 
C₁₆H₂₄FeN₈O₄S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C16 H24 Fe N8 O4 S'
_chemical_formula_weight         480.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.910(10)
_cell_angle_beta                 109.970(10)
_cell_angle_gamma                100.680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.101(2)
_cell_length_b                   10.162(2)
_cell_length_c                   13.066(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1089.3(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.464
_refine_ls_R_factor_obs          0.0436
_refine_ls_wR_factor_obs         0.1029
_cod_database_code               8101217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.0245(3) Uani 1 d S .
Fe2 Fe 0.5000 0.0000 0.5000 0.0236(3) Uani 1 d S .
S S 0.25679(13) 0.09841(11) 0.27701(8) 0.0271(3) Uani 1 d . .
O1 O 0.1483(4) 0.0142(3) 0.1665(2) 0.0312(7) Uani 1 d . .
O2 O 0.3250(4) 0.0066(3) 0.3484(2) 0.0327(7) Uani 1 d . .
O3 O 0.3918(4) 0.1931(3) 0.2655(2) 0.0373(8) Uani 1 d . .
O4 O 0.1675(4) 0.1749(3) 0.3267(2) 0.0382(8) Uani 1 d . .
N1 N 0.1641(5) -0.0936(4) -0.0520(3) 0.0306(9) Uani 1 d . .
N2 N 0.1212(5) -0.1751(4) -0.1543(3) 0.0315(9) Uani 1 d . .
H2 H 0.0293(5) -0.1861(4) -0.2090(3) 0.083(23) Uiso 1 calc R .
C3 C 0.2361(6) -0.2365(5) -0.1616(4) 0.0333(11) Uani 1 d . .
C4 C 0.3606(6) -0.1946(5) -0.0610(4) 0.0420(13) Uani 1 d . .
H4 H 0.4593(6) -0.2199(5) -0.0402(4) 0.058(16) Uiso 1 calc R .
C5 C 0.3118(6) -0.1066(5) 0.0048(4) 0.0403(12) Uani 1 d . .
H5 H 0.3744(6) -0.0621(5) 0.0795(4) 0.031(12) Uiso 1 calc R .
C6 C 0.2149(7) -0.3302(5) -0.2675(4) 0.0487(14) Uani 1 d . .
H6A H 0.3135(17) -0.3591(32) -0.2586(11) 0.096(13) Uiso 1 calc R .
H6B H 0.1908(46) -0.2822(13) -0.3281(7) 0.096(13) Uiso 1 calc R .
H6C H 0.1266(31) -0.4101(19) -0.2843(17) 0.096(13) Uiso 1 calc R .
N11 N 0.1188(4) 0.2070(4) -0.0059(3) 0.0312(9) Uani 1 d . .
N12 N 0.2553(5) 0.2919(4) 0.0730(3) 0.0322(9) Uani 1 d . .
H12 H 0.3157(5) 0.2677(4) 0.1312(3) 0.073(20) Uiso 1 calc R .
C13 C 0.2875(6) 0.4178(5) 0.0517(4) 0.0376(12) Uani 1 d . .
C14 C 0.1669(7) 0.4143(5) -0.0460(4) 0.0505(14) Uani 1 d . .
H14 H 0.1538(7) 0.4864(5) -0.0836(4) 0.088(21) Uiso 1 calc R .
C15 C 0.0673(7) 0.2827(5) -0.0786(5) 0.0470(13) Uani 1 d . .
H15 H -0.0254(7) 0.2512(5) -0.1445(5) 0.058(17) Uiso 1 calc R .
C16 C 0.4341(7) 0.5267(5) 0.1279(4) 0.0516(15) Uani 1 d . .
H16A H 0.5263(11) 0.5151(23) 0.1096(21) 0.096(13) Uiso 1 calc R .
H16B H 0.4549(27) 0.5194(25) 0.2045(5) 0.096(13) Uiso 1 calc R .
H16C H 0.4161(18) 0.6163(5) 0.1189(23) 0.096(13) Uiso 1 calc R .
N21 N 0.3945(5) -0.2211(3) 0.4483(3) 0.0299(9) Uani 1 d . .
N22 N 0.3880(4) -0.3072(3) 0.5170(3) 0.0319(9) Uani 1 d . .
H22 H 0.4312(4) -0.2820(3) 0.5894(3) 0.021(11) Uiso 1 calc R .
C23 C 0.3076(6) -0.4365(5) 0.4615(4) 0.0407(13) Uani 1 d . .
C24 C 0.2566(6) -0.4335(5) 0.3508(4) 0.0416(13) Uani 1 d . .
H24 H 0.1954(6) -0.5074(5) 0.2900(4) 0.043(13) Uiso 1 calc R .
C25 C 0.3137(6) -0.2996(5) 0.3465(4) 0.0388(12) Uani 1 d . .
H25 H 0.2975(6) -0.2678(5) 0.2802(4) 0.042(14) Uiso 1 calc R .
C26 C 0.2869(8) -0.5499(5) 0.5213(5) 0.060(2) Uani 1 d . .
H26A H 0.2101(45) -0.5386(29) 0.5561(35) 0.133(17) Uiso 1 calc R .
H26B H 0.3900(14) -0.5471(31) 0.5782(27) 0.133(17) Uiso 1 calc R .
H26C H 0.2473(57) -0.6375(6) 0.4685(8) 0.133(17) Uiso 1 calc R .
N31 N 0.3380(4) 0.0361(4) 0.5842(3) 0.0292(9) Uani 1 d . .
N32 N 0.2210(4) 0.1037(3) 0.5478(3) 0.0277(9) Uani 1 d . .
H32 H 0.1935(4) 0.1266(3) 0.4833(3) 0.021(11) Uiso 1 calc R .
C33 C 0.1523(5) 0.1315(4) 0.6217(4) 0.0329(11) Uani 1 d . .
C34 C 0.2281(6) 0.0783(5) 0.7113(4) 0.0419(13) Uani 1 d . .
H34 H 0.2076(6) 0.0806(5) 0.7772(4) 0.057(15) Uiso 1 calc R .
C35 C 0.3390(6) 0.0213(5) 0.6851(4) 0.0374(12) Uani 1 d . .
H35 H 0.4076(6) -0.0228(5) 0.7319(4) 0.042(14) Uiso 1 calc R .
C36 C 0.0210(6) 0.2037(5) 0.5992(4) 0.0445(13) Uani 1 d . .
H36A H -0.0264(31) 0.2000(34) 0.5198(6) 0.093(13) Uiso 1 calc R .
H36B H 0.0646(10) 0.2987(11) 0.6393(25) 0.093(13) Uiso 1 calc R .
H36C H -0.0612(23) 0.1598(24) 0.6237(29) 0.093(13) Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.100(3) 2 ?
Fe1 O1 2.100(3) . ?
Fe1 N1 2.154(3) 2 ?
Fe1 N1 2.154(3) . ?
Fe1 N11 2.204(4) . ?
Fe1 N11 2.204(4) 2 ?
Fe2 O2 2.095(3) . ?
Fe2 O2 2.095(3) 2_656 ?
Fe2 N31 2.171(3) 2_656 ?
Fe2 N31 2.171(3) . ?
Fe2 N21 2.184(3) 2_656 ?
Fe2 N21 2.184(3) . ?
S O4 1.464(3) . ?
S O1 1.471(3) . ?
S O2 1.478(3) . ?
S O3 1.479(3) . ?
N1 C5 1.337(6) . ?
N1 N2 1.358(5) . ?
N2 C3 1.336(5) . ?
C3 C4 1.358(7) . ?
C3 C6 1.498(6) . ?
C4 C5 1.391(6) . ?
N11 C15 1.322(6) . ?
N11 N12 1.354(5) . ?
N12 C13 1.348(5) . ?
C13 C14 1.360(7) . ?
C13 C16 1.496(7) . ?
C14 C15 1.386(7) . ?
N21 C25 1.329(5) . ?
N21 N22 1.345(5) . ?
N22 C23 1.344(6) . ?
C23 C24 1.368(6) . ?
C23 C26 1.497(6) . ?
C24 C25 1.380(6) . ?
N31 C35 1.344(5) . ?
N31 N32 1.360(5) . ?
N32 C33 1.345(5) . ?
C33 C34 1.378(6) . ?
C33 C36 1.483(6) . ?
C34 C35 1.367(6) . ?
