#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304363.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_4304363
loop_
_publ_author_name
'Gloria Agustí'
'M. Carmen Muñoz'
'Ana B. Gaspar'
'José A. Real'
_publ_section_title
;
Spin-Crossover Behavior in Cyanide-bridged Iron(II)-Gold(I) Bimetallic 2D
Hofmann-like Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2552
_journal_page_last               2561
_journal_paper_doi               10.1021/ic701865k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 H8 Au2 F2 Fe N6'
_chemical_formula_weight         748.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0300(4)
_cell_length_b                   13.8630(5)
_cell_length_c                   15.4510(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1922.69(14)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    15.994
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.00112(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                2411
_reflns_number_total             4242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701865k-file001.cif
_cod_data_source_block           Compound_1_(293_K)
_cod_original_formula_sum        'C14 H8 Au2 F2 Fe1 N6'
_cod_database_code               4304363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.1653(2) 0.49906(10) 0.23925(9) 0.0352(4) Uani 1 1 d . . .
Au1 Au 0.10606(7) 0.76783(4) -0.00132(3) 0.0478(2) Uani 1 1 d . . .
Au2 Au 0.23372(7) 0.23208(4) 0.48076(3) 0.0472(2) Uani 1 1 d . . .
N1 N 0.4034(13) 0.5483(8) 0.2737(6) 0.048(3) Uani 1 1 d . . .
N2 N -0.0678(13) 0.4477(7) 0.2054(7) 0.043(3) Uani 1 1 d . . .
N3 N 0.1271(16) 0.6170(8) 0.1494(7) 0.060(4) Uani 1 1 d . . .
N4 N 0.2295(13) 0.4105(7) 0.1340(6) 0.047(3) Uani 1 1 d . . .
N5 N 0.2107(12) 0.3817(7) 0.3295(6) 0.039(3) Uani 1 1 d . . .
N6 N 0.1053(14) 0.5869(7) 0.3438(6) 0.050(3) Uani 1 1 d . . .
C1 C 0.480(2) 0.5970(12) 0.2169(12) 0.072(5) Uani 1 1 d . . .
H1 H 0.4332 0.6074 0.1609 0.12(3) Uiso 1 1 calc R . .
C2 C 0.617(3) 0.6306(13) 0.2363(14) 0.095(7) Uani 1 1 d . . .
H2 H 0.6619 0.6669 0.1959 0.12(3) Uiso 1 1 calc R . .
C3 C 0.695(2) 0.6106(13) 0.3197(14) 0.087(6) Uani 1 1 d . . .
H3 H 0.7909 0.6323 0.3363 0.12(3) Uiso 1 1 calc R . .
C4 C 0.616(2) 0.5570(14) 0.3729(11) 0.080(5) Uani 1 1 d . . .
C5 C 0.4734(19) 0.5316(12) 0.3498(9) 0.066(4) Uani 1 1 d . . .
H5 H 0.4224 0.5003 0.3908 0.12(3) Uiso 1 1 calc R . .
C6 C -0.1378(19) 0.3978(11) 0.2655(12) 0.068(5) Uani 1 1 d . . .
H6 H -0.0887 0.3884 0.3209 0.12(3) Uiso 1 1 calc R . .
C7 C -0.281(2) 0.3607(12) 0.2455(14) 0.080(5) Uani 1 1 d . . .
C8 C -0.356(2) 0.3743(13) 0.1637(15) 0.085(6) Uani 1 1 d . . .
H8 H -0.4521 0.3503 0.1495 0.12(3) Uiso 1 1 calc R . .
C9 C -0.287(2) 0.4226(14) 0.1067(13) 0.080(5) Uani 1 1 d . . .
C10 C -0.143(2) 0.4599(11) 0.1281(9) 0.069(5) Uani 1 1 d . . .
H10 H -0.0992 0.4946 0.0862 0.12(3) Uiso 1 1 calc R . .
C11 C 0.1210(16) 0.6708(10) 0.0960(8) 0.052(4) Uani 1 1 d . . .
C12 C 0.2373(16) 0.3585(9) 0.0786(8) 0.046(3) Uani 1 1 d . . .
C13 C 0.2234(16) 0.3257(9) 0.3827(9) 0.049(4) Uani 1 1 d . . .
C14 C 0.0992(17) 0.6390(10) 0.4018(8) 0.053(4) Uani 1 1 d . . .
F1 F 0.6812(14) 0.5335(10) 0.4515(7) 0.135(5) Uani 1 1 d . . .
F2A F -0.353(2) 0.4369(18) 0.0312(11) 0.105(8) Uani 0.50 1 d P . .
F2B F -0.345(3) 0.3247(17) 0.305(2) 0.154(13) Uani 0.50 1 d P . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe N1 178.9(3) . . ?
N3 Fe N1 90.2(5) . . ?
N4 Fe N1 91.3(4) . . ?
N5 Fe N1 88.1(4) . . ?
N6 Fe N1 87.9(4) . . ?
N3 Fe N2 90.6(5) . . ?
N4 Fe N2 88.0(4) . . ?
N5 Fe N2 91.1(4) . . ?
N6 Fe N2 92.8(4) . . ?
N3 Fe N4 89.0(4) . . ?
N3 Fe N5 178.3(5) . . ?
N3 Fe N6 91.1(4) . . ?
N5 Fe N4 90.6(4) . . ?
N6 Fe N4 179.1(5) . . ?
N6 Fe N5 89.3(4) . . ?
C14 Au1 C11 177.6(6) 4_575 . ?
C14 Au1 Au2 103.2(4) 4_575 2 ?
C11 Au1 Au2 78.9(4) . 2 ?
C12 Au2 C13 178.0(6) 4_566 . ?
C12 Au2 Au1 87.6(4) 4_566 2_545 ?
C13 Au2 Au1 90.5(4) . 2_545 ?
C5 N1 C1 116.5(14) . . ?
C5 N1 Fe 121.2(10) . . ?
C1 N1 Fe 122.3(10) . . ?
C10 N2 C6 116.6(15) . . ?
C10 N2 Fe 123.5(11) . . ?
C6 N2 Fe 119.8(10) . . ?
C11 N3 Fe 169.7(12) . . ?
C12 N4 Fe 167.5(12) . . ?
C13 N5 Fe 171.8(11) . . ?
C14 N6 Fe 167.9(12) . . ?
N1 C1 C2 123.8(18) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.5(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 114.5(19) . . ?
C4 C3 H3 122.8 . . ?
C2 C3 H3 122.8 . . ?
F1 C4 C3 118.6(17) . . ?
F1 C4 C5 119.4(16) . . ?
C3 C4 C5 121.9(18) . . ?
N1 C5 C4 123.5(16) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 121.5(17) . . ?
N2 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
F2B C7 C8 121(2) . . ?
F2B C7 C6 118(2) . . ?
C8 C7 C6 120.3(19) . . ?
C9 C8 C7 117(2) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C8 C9 F2A 119(2) . . ?
C8 C9 C10 121.7(19) . . ?
F2A C9 C10 119(2) . . ?
N2 C10 C9 122.7(17) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 Au1 179.0(15) . . ?
N4 C12 Au2 175.5(14) . 4_565 ?
N5 C13 Au2 175.6(12) . . ?
N6 C14 Au1 175.0(13) . 4_576 ?
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
Fe N1 2.263(12) . ?
Fe N2 2.229(12) . ?
Fe N3 2.148(11) . ?
Fe N4 2.167(9) . ?
Fe N5 2.152(10) . ?
Fe N6 2.139(10) . ?
Au1 C14 1.972(12) 4_575 ?
Au1 C11 2.011(13) . ?
Au1 Au2 3.1580(8) 2 ?
Au2 C12 1.962(12) 4_566 ?
Au2 C13 1.989(12) . ?
Au2 Au1 3.1580(8) 2_545 ?
N1 C5 1.294(16) . ?
N1 C1 1.354(17) . ?
N2 C10 1.319(17) . ?
N2 C6 1.366(18) . ?
N3 C11 1.110(15) . ?
N4 C12 1.127(14) . ?
N5 C13 1.128(14) . ?
N6 C14 1.158(15) . ?
C1 C2 1.33(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.42(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 F1 1.331(19) . ?
C4 C5 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.40(2) . ?
C6 H6 0.9300 . ?
C7 F2B 1.25(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.32(2) . ?
C8 H8 0.9300 . ?
C9 F2A 1.27(2) . ?
C9 C10 1.40(2) . ?
C10 H10 0.9300 . ?
C12 Au2 1.962(12) 4_565 ?
C14 Au1 1.972(12) 4_576 ?
