#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:38:16 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/14/2311485.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_2311485
loop_
_publ_author_name
'Fei, Bin'
'Kucheriv, Olesia I.'
'Tokmenko, Inna I.'
'Terebilenko, Kateryna V.'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Crystal structure of
 poly[tetra-μ-cyanido-ethanol-bis(2-iodo-pyrazine)-digold(I)iron(II)].
;
_journal_coeditor_code           XU5907
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1755
_journal_page_last               1758
_journal_paper_doi               10.1107/S2056989017014785
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Au2 Fe (C N)4 (C4 H3 I N2)2 (C2 H6 O)]'
_chemical_formula_moiety         'C14 H12 Au2 Fe I2 N8 O'
_chemical_formula_sum            'C14 H12 Au2 Fe I2 N8 O'
_chemical_formula_weight         1011.90
_chemical_name_systematic
;
Poly[tetra-μ-cyanido-ethanolbis(2-iodopyrazine)digold(I)iron(II)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                92.05(6)
_cell_angle_beta                 99.67(7)
_cell_angle_gamma                114.30(6)
_cell_formula_units_Z            2
_cell_length_a                   9.40(2)
_cell_length_b                   10.30(2)
_cell_length_c                   12.81(3)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.100
_cell_measurement_theta_min      2.401
_cell_volume                     1107(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
SMART (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg et al., 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.889
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    16.698
_exptl_absorpt_correction_T_max  0.4563
_exptl_absorpt_correction_T_min  0.2977
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.039
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.260
_refine_diff_density_min         -2.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                4453
_reflns_number_total             5556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xu5907sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1106(4)
_cod_database_code               2311485
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.634
loop_
_symmetry_equiv_pos_as_xyz
_space_group_symop_id
+X,+Y,+Z 1
-X,-Y,-Z 2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Au Au1 0.59034(4) 0.85190(3) 0.70913(2) 0.01892(7) Uani d 1
Au Au2 0.11598(3) 0.01716(3) 0.40500(2) 0.02116(8) Uani d 1
I I1 0.85042(7) 0.17524(6) 0.33540(4) 0.03085(13) Uani d 1
I I2 1.09742(8) 0.86712(6) 0.99527(4) 0.03868(15) Uani d 1
Fe Fe1 0.58906(12) 0.35008(10) 0.69926(7) 0.0154(2) Uani d 1
O O1 0.4739(6) 0.3148(6) 0.8300(4) 0.0229(11) Uani d 1
H H1 0.379(4) 0.310(7) 0.825(3) 0.034 Uiso d 1
N N4 0.8280(7) 0.4651(6) 0.8031(4) 0.0197(13) Uani d 1
N N6 -0.1459(9) -0.2072(8) 0.2275(5) 0.0306(16) Uani d 1
N N2 0.3802(7) 0.2347(7) 0.5851(4) 0.0206(13) Uani d 1
N N3 0.7137(7) 0.3977(6) 0.5585(4) 0.0184(12) Uani d 1
N N7 0.8521(8) 0.4547(7) 0.3799(5) 0.0252(14) Uani d 1
C C4 -0.0500(9) -0.1237(9) 0.2898(5) 0.0242(16) Uani d 1
N N8 1.1356(8) 0.6149(7) 0.9205(5) 0.0270(14) Uani d 1
N N1 0.5698(7) 0.5466(6) 0.6996(4) 0.0200(12) Uani d 1
C C3 0.2821(9) 0.1544(8) 0.5205(5) 0.0186(14) Uani d 1
N N5 0.6142(8) 1.1576(7) 0.7088(4) 0.0215(13) Uani d 1
C C6 0.8096(9) 0.3307(8) 0.4158(5) 0.0196(14) Uani d 1
C C5 0.7384(9) 0.2989(8) 0.5038(5) 0.0215(15) Uani d 1
H H5 0.707513 0.207434 0.525019 0.026 Uiso calc 1
C C9 0.8752(10) 0.5910(8) 0.8594(5) 0.0245(16) Uani d 1
H H9 0.802733 0.630763 0.860960 0.029 Uiso calc 1
C C2 0.6042(9) 1.0464(8) 0.7107(5) 0.0195(14) Uani d 1
C C8 0.7562(9) 0.5225(8) 0.5231(5) 0.0223(15) Uani d 1
H H8 0.740253 0.594317 0.558402 0.027 Uiso calc 1
C C1 0.5725(9) 0.6564(8) 0.7050(5) 0.0211(15) Uani d 1
C C10 1.0299(10) 0.6648(8) 0.9160(5) 0.0270(18) Uani d 1
C C7 0.8257(10) 0.5510(9) 0.4327(6) 0.0289(18) Uani d 1
H H7 0.853931 0.641261 0.409642 0.035 Uiso calc 1
C C12 0.9357(9) 0.4135(8) 0.8064(5) 0.0227(15) Uani d 1
H H12 0.908739 0.325149 0.768484 0.027 Uiso calc 1
C C11 1.0847(10) 0.4878(9) 0.8641(6) 0.0271(17) Uani d 1
H H11 1.156693 0.447104 0.864451 0.033 Uiso calc 1
C C13 0.4932(10) 0.2326(9) 0.9133(5) 0.0290(18) Uani d 1
H H13A 0.603756 0.247389 0.930592 0.035 Uiso calc 1
H H13B 0.428430 0.131598 0.889179 0.035 Uiso calc 1
C C14 0.4467(14) 0.2727(13) 1.0106(6) 0.055(3) Uani d 1
H H14A 0.340589 0.266687 0.992360 0.082 Uiso calc 1
H H14B 0.519379 0.369119 1.039883 0.082 Uiso calc 1
H H14C 0.449934 0.208333 1.062348 0.082 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 Au1 Au2 . 2_666 82.5(2)
C1 Au1 Au2 . 2_666 97.8(2)
C1 Au1 C2 . . 178.8(3)
C4 Au2 Au1 . 2_666 101.9(3)
C3 Au2 Au1 . 2_666 78.1(3)
C3 Au2 C4 . . 178.9(3)
O1 Fe1 N4 . . 92.6(3)
O1 Fe1 N3 . . 177.6(2)
N4 Fe1 N3 . . 87.1(3)
N2 Fe1 O1 . . 94.9(3)
N2 Fe1 N4 . . 171.7(2)
N2 Fe1 N3 . . 85.6(3)
N2 Fe1 N1 . . 95.8(3)
N1 Fe1 O1 . . 86.5(2)
N1 Fe1 N4 . . 88.1(3)
N1 Fe1 N3 . . 91.1(2)
N5 Fe1 O1 1_545 . 91.3(2)
N5 Fe1 N4 1_545 . 89.4(3)
N5 Fe1 N2 1_545 . 87.0(3)
N5 Fe1 N3 1_545 . 91.1(2)
N5 Fe1 N1 1_545 . 176.6(2)
Fe1 O1 H1 . . 122.0(18)
C13 O1 Fe1 . . 126.0(5)
C13 O1 H1 . . 105.7(18)
C9 N4 Fe1 . . 123.4(5)
C12 N4 Fe1 . . 120.4(5)
C12 N4 C9 . . 116.1(7)
C3 N2 Fe1 . . 165.9(6)
C5 N3 Fe1 . . 122.6(5)
C8 N3 Fe1 . . 120.9(5)
C8 N3 C5 . . 116.4(6)
C6 N7 C7 . . 116.0(6)
N6 C4 Au2 . . 177.2(7)
C10 N8 C11 . . 114.3(7)
C1 N1 Fe1 . . 174.0(6)
N2 C3 Au2 . . 178.2(6)
C2 N5 Fe1 . 1_565 169.9(7)
N7 C6 I1 . . 117.3(5)
N7 C6 C5 . . 123.1(7)
C5 C6 I1 . . 119.6(5)
N3 C5 C6 . . 120.9(7)
N3 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
N4 C9 H9 . . 119.3
N4 C9 C10 . . 121.4(8)
C10 C9 H9 . . 119.3
N5 C2 Au1 . . 177.8(7)
N3 C8 H8 . . 119.3
N3 C8 C7 . . 121.5(7)
C7 C8 H8 . . 119.3
N1 C1 Au1 . . 175.8(7)
N8 C10 I2 . . 118.1(6)
N8 C10 C9 . . 123.0(7)
C9 C10 I2 . . 118.9(6)
N7 C7 C8 . . 122.2(7)
N7 C7 H7 . . 118.9
C8 C7 H7 . . 118.9
N4 C12 H12 . . 119.7
N4 C12 C11 . . 120.6(7)
C11 C12 H12 . . 119.7
N8 C11 C12 . . 124.5(8)
N8 C11 H11 . . 117.8
C12 C11 H11 . . 117.8
O1 C13 H13A . . 109.3
O1 C13 H13B . . 109.3
O1 C13 C14 . . 111.7(8)
H13A C13 H13B . . 107.9
C14 C13 H13A . . 109.3
C14 C13 H13B . . 109.3
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14B . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au2 2_666 3.163(5) ?
Au1 C1 . 1.948(9) y
Au1 C2 . 1.952(8) y
Au2 C3 . 1.970(8) y
Au2 C4 . 1.981(9) y
I1 C6 . 2.071(8) ?
I2 C10 . 2.078(9) ?
Fe1 O1 . 2.106(6) y
Fe1 N1 . 2.105(8) y
Fe1 N2 . 2.096(7) y
Fe1 N3 . 2.272(7) y
Fe1 N4 . 2.216(7) y
Fe1 N5 1_545 2.096(8) y
O1 H1 . 0.859(10) ?
O1 C13 . 1.419(9) ?
N4 C9 . 1.323(10) ?
N4 C12 . 1.318(10) ?
N6 C4 . 1.122(10) ?
N2 C3 . 1.134(9) ?
N3 C5 . 1.333(9) ?
N3 C8 . 1.302(9) ?
N7 C6 . 1.298(9) ?
N7 C7 . 1.309(10) ?
N8 C10 . 1.287(11) ?
N8 C11 . 1.329(10) ?
N1 C1 . 1.119(10) ?
N5 C2 . 1.111(10) ?
C6 C5 . 1.387(9) ?
C5 H5 . 0.9300 ?
C9 H9 . 0.9300 ?
C9 C10 . 1.384(11) ?
C8 H8 . 0.9300 ?
C8 C7 . 1.404(10) ?
C7 H7 . 0.9300 ?
C12 H12 . 0.9300 ?
C12 C11 . 1.350(11) ?
C11 H11 . 0.9300 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 C14 . 1.486(11) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N6 2_556 0.86(5) 1.98(5) 2.765(13) 151(6)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
I1 C6 C5 N3 178.6(5)
Fe1 O1 C13 C14 158.4(6)
Fe1 N4 C9 C10 -174.4(5)
Fe1 N4 C12 C11 175.7(5)
Fe1 N3 C5 C6 177.5(5)
Fe1 N3 C8 C7 -176.6(6)
N4 C9 C10 I2 176.5(5)
N4 C9 C10 N8 -2.2(11)
N4 C12 C11 N8 -0.3(12)
N3 C8 C7 N7 -0.4(13)
N7 C6 C5 N3 -1.8(11)
C6 N7 C7 C8 0.3(12)
C5 N3 C8 C7 -0.6(11)
C9 N4 C12 C11 -0.3(10)
C8 N3 C5 C6 1.6(10)
C10 N8 C11 C12 -0.3(11)
C7 N7 C6 I1 -179.6(6)
C7 N7 C6 C5 0.8(11)
C12 N4 C9 C10 1.5(10)
C11 N8 C10 I2 -177.3(5)
C11 N8 C10 C9 1.5(10)
