#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:35:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180228 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111448
loop_
_publ_author_name
'Galet, Ana'
'Mu�oz, M. Carmen'
'Mart�nez, V�ctor'
'Real, Jos� Antonio'
_publ_section_title
;
 Supramolecular isomerism in spin crossover networks with aurophilic
 interactions
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2268
_journal_page_last               2269
_journal_paper_doi               10.1039/b409974e
_journal_year                    2004
_chemical_formula_sum            'C32 H16 Au4 Fe2 N16'
_chemical_formula_weight         1524.17
_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                 127.4320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8890(5)
_cell_length_b                   13.1450(4)
_cell_length_c                   24.6820(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     4093.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16327
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    15.016
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.791
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+1.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4892
_reflns_number_total             9308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409974esup1.cif
_cod_data_source_block           1b,_293K
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7111448
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
Au1 Au 0.64320(4) 0.27275(4) 0.11413(3) 0.03916(17) Uani 1 1 d .
Au2 Au 0.11978(4) 0.24694(4) 0.09854(3) 0.03816(16) Uani 1 1 d .
Au3 Au 0.55069(4) 0.77115(4) 0.03559(3) 0.03773(17) Uani 1 1 d .
Au4 Au 0.06582(4) 0.74082(4) 0.05657(3) 0.03945(16) Uani 1 1 d .
Fe2 Fe -0.17156(13) 1.00791(11) 0.06109(10) 0.0263(4) Uani 1 1 d .
Fe1 Fe 0.35878(13) 0.50841(11) 0.08822(10) 0.0276(5) Uani 1 1 d .
N1 N 0.4873(8) 0.4098(7) 0.1185(6) 0.046(3) Uani 1 1 d .
C3 C 0.4778(9) 0.6783(8) 0.0597(6) 0.031(3) Uani 1 1 d .
N14 N -0.1049(8) 0.9364(7) 0.1631(6) 0.036(3) Uani 1 1 d .
C1 C 0.5491(10) 0.3604(9) 0.1224(7) 0.038(3) Uani 1 1 d .
C4 C 0.1708(10) 0.6548(9) 0.0590(7) 0.038(3) Uani 1 1 d .
N15 N -0.2140(10) 1.0268(12) -0.2212(7) 0.090(5) Uani 1 1 d .
N12 N -0.3119(8) 0.9151(7) 0.0187(6) 0.041(3) Uani 1 1 d .
N6 N 0.4455(8) 0.5598(7) 0.1967(6) 0.036(3) Uani 1 1 d .
C17 C -0.0375(9) 0.8320(8) 0.0529(7) 0.037(3) Uani 1 1 d .
C20 C -0.3676(10) 0.8622(9) 0.0204(8) 0.044(4) Uani 1 1 d .
N5 N 0.2667(9) 0.4663(7) -0.0222(6) 0.046(3) Uani 1 1 d .
C28 C 0.0232(13) 0.8303(13) 0.2556(9) 0.073(5) Uani 1 1 d .
H28 H 0.0918 0.8044 0.2829 0.063(11) Uiso 1 1 calc R
N4 N 0.2343(8) 0.6086(7) 0.0637(6) 0.042(3) Uani 1 1 d .
C30 C -0.1488(11) 0.8470(10) 0.2261(7) 0.047(4) Uani 1 1 d .
N13 N -0.2521(8) 1.0659(7) -0.0450(6) 0.036(3) Uani 1 1 d .
N2 N 0.2769(8) 0.3913(7) 0.0991(6) 0.046(3) Uani 1 1 d .
C18 C 0.0237(10) 1.1535(9) 0.1000(7) 0.041(4) Uani 1 1 d .
C19 C -0.2704(9) 1.1811(9) 0.1016(7) 0.036(3) Uani 1 1 d .
C15 C 0.4102(10) 0.5405(8) 0.2323(8) 0.041(4) Uani 1 1 d .
H15 H 0.3490 0.5017 0.2121 0.063(11) Uiso 1 1 calc R
C29 C -0.0502(13) 0.8040(11) 0.2674(9) 0.073(5) Uani 1 1 d .
H29 H -0.0324 0.7589 0.3019 0.063(11) Uiso 1 1 calc R
C14 C 0.4594(11) 0.5749(9) 0.2972(8) 0.042(4) Uani 1 1 d .
C31 C -0.1730(10) 0.9130(9) 0.1766(7) 0.037(3) Uani 1 1 d .
H31 H -0.2395 0.9435 0.1506 0.063(11) Uiso 1 1 calc R
C25 C -0.2221(11) 1.0439(9) -0.0850(8) 0.043(4) Uani 1 1 d .
H25 H -0.1614 1.0051 -0.0668 0.063(11) Uiso 1 1 calc R
C24 C -0.2783(10) 1.0772(9) -0.1513(7) 0.036(3) Uani 1 1 d .
C9 C 0.1608(13) 0.4491(10) -0.0607(9) 0.061(4) Uani 1 1 d .
H9 H 0.1272 0.4518 -0.0403 0.063(11) Uiso 1 1 calc R
C12 C 0.5867(12) 0.6544(10) 0.2908(9) 0.059(5) Uani 1 1 d .
H12 H 0.6458 0.6955 0.3086 0.063(11) Uiso 1 1 calc R
N9 N -0.0960(8) 0.8880(7) 0.0475(5) 0.036(3) Uani 1 1 d .
N3 N 0.4360(8) 0.6233(7) 0.0711(6) 0.043(3) Uani 1 1 d .
N11 N -0.2312(8) 1.1277(7) 0.0879(6) 0.043(3) Uani 1 1 d .
C13 C 0.5524(11) 0.6351(9) 0.3286(8) 0.048(4) Uani 1 1 d .
H13 H 0.5879 0.6601 0.3727 0.063(11) Uiso 1 1 calc R
C11 C 0.5353(9) 0.6141(9) 0.2273(8) 0.037(3) Uani 1 1 d .
H11 H 0.5636 0.6246 0.2040 0.063(11) Uiso 1 1 calc R
C22 C -0.4034(12) 1.1507(9) -0.1425(8) 0.048(4) Uani 1 1 d .
H22 H -0.4667 1.1853 -0.1616 0.063(11) Uiso 1 1 calc R
N10 N -0.0356(8) 1.0991(7) 0.0967(6) 0.046(3) Uani 1 1 d .
C23 C -0.3695(12) 1.1302(10) -0.1793(8) 0.053(4) Uani 1 1 d .
H23 H -0.4084 1.1524 -0.2243 0.063(11) Uiso 1 1 calc R
C21 C -0.3428(11) 1.1195(9) -0.0761(8) 0.046(4) Uani 1 1 d .
H21 H -0.3657 1.1365 -0.0504 0.063(11) Uiso 1 1 calc R
C5 C 0.3116(13) 0.4656(10) -0.0544(9) 0.061(5) Uani 1 1 d .
H5 H 0.3838 0.4786 -0.0292 0.063(11) Uiso 1 1 calc R
C26 C -0.2414(12) 1.0497(12) -0.1900(9) 0.062(5) Uani 1 1 d .
C8 C 0.1027(15) 0.4278(11) -0.1286(10) 0.064(4) Uani 1 1 d .
N16 N -0.2993(12) 0.7988(12) 0.2339(8) 0.107(6) Uani 1 1 d .
C2 C 0.2224(11) 0.3393(9) 0.1009(8) 0.047(4) Uani 1 1 d .
C27 C -0.0089(11) 0.8954(10) 0.2027(9) 0.054(4) Uani 1 1 d .
H27 H 0.0391 0.9116 0.1942 0.063(11) Uiso 1 1 calc R
C16 C 0.4239(11) 0.5448(10) 0.3374(8) 0.049(4) Uani 1 1 d .
N8 N 0.3983(11) 0.5164(10) 0.3692(7) 0.079(5) Uani 1 1 d .
C32 C -0.2313(12) 0.8210(13) 0.2324(8) 0.075(5) Uani 1 1 d .
C6 C 0.2552(18) 0.4467(12) -0.1221(11) 0.082(6) Uani 1 1 d .
H6 H 0.2895 0.4452 -0.1420 0.063(11) Uiso 1 1 calc R
C7 C 0.1498(18) 0.4300(12) -0.1609(11) 0.087(6) Uani 1 1 d .
H7 H 0.1101 0.4202 -0.2078 0.063(11) Uiso 1 1 calc R
N7 N -0.1001(15) 0.4041(19) -0.1971(12) 0.166(10) Uani 1 1 d .
C10 C -0.0144(19) 0.4130(17) -0.1686(13) 0.103(7) Uani 1 1 d .
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'
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
C19 Au1 C1 176.7(5) 1_645 .
C19 Au1 Au3 88.9(4) 1_645 3_665
C1 Au1 Au3 88.1(4) . 3_665
C18 Au2 C2 177.6(6) 1_545 .
C18 Au2 Au4 83.6(4) 1_545 3_565
C2 Au2 Au4 98.7(4) . 3_565
C20 Au3 C3 175.0(6) 1_655 .
C20 Au3 Au1 100.3(4) 1_655 3_665
C3 Au3 Au1 84.6(4) . 3_665
C17 Au4 C4 177.6(5) . .
C17 Au4 Au2 76.9(4) . 3_565
C4 Au4 Au2 102.6(4) . 3_565
N9 Fe2 N11 172.9(4) . .
N9 Fe2 N10 87.4(4) . .
N11 Fe2 N10 89.3(4) . .
N9 Fe2 N12 91.2(4) . .
N11 Fe2 N12 92.5(4) . .
N10 Fe2 N12 176.5(4) . .
N9 Fe2 N13 92.5(4) . .
N11 Fe2 N13 93.8(4) . .
N10 Fe2 N13 90.4(4) . .
N12 Fe2 N13 86.5(4) . .
N9 Fe2 N14 86.6(4) . .
N11 Fe2 N14 87.5(4) . .
N10 Fe2 N14 95.9(4) . .
N12 Fe2 N14 87.2(4) . .
N13 Fe2 N14 173.6(3) . .
N1 Fe1 N4 176.8(4) . .
N1 Fe1 N3 87.5(4) . .
N4 Fe1 N3 93.0(4) . .
N1 Fe1 N2 92.5(4) . .
N4 Fe1 N2 87.1(4) . .
N3 Fe1 N2 176.6(5) . .
N1 Fe1 N6 90.1(4) . .
N4 Fe1 N6 86.8(4) . .
N3 Fe1 N6 90.8(4) . .
N2 Fe1 N6 92.6(4) . .
N1 Fe1 N5 93.1(4) . .
N4 Fe1 N5 90.0(4) . .
N3 Fe1 N5 87.9(4) . .
N2 Fe1 N5 88.7(4) . .
N6 Fe1 N5 176.5(4) . .
C1 N1 Fe1 167.1(12) . .
N3 C3 Au3 177.0(11) . .
C27 N14 C31 117.5(11) . .
C27 N14 Fe2 122.7(8) . .
C31 N14 Fe2 117.9(8) . .
N1 C1 Au1 171.4(13) . .
N4 C4 Au4 176.2(13) . .
C20 N12 Fe2 155.8(12) . .
C15 N6 C11 117.6(12) . .
C15 N6 Fe1 122.3(9) . .
C11 N6 Fe1 120.1(8) . .
N9 C17 Au4 174.9(11) . .
N12 C20 Au3 172.9(13) . 1_455
C9 N5 C5 117.4(14) . .
C9 N5 Fe1 120.4(10) . .
C5 N5 Fe1 121.9(11) . .
C27 C28 C29 118.3(14) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C4 N4 Fe1 169.5(11) . .
C29 C30 C31 120.4(12) . .
C29 C30 C32 121.6(13) . .
C31 C30 C32 118.0(13) . .
C25 N13 C21 115.0(12) . .
C25 N13 Fe2 124.9(9) . .
C21 N13 Fe2 119.8(8) . .
C2 N2 Fe1 170.2(10) . .
N10 C18 Au2 176.0(13) . 1_565
N11 C19 Au1 172.8(13) . 1_465
N6 C15 C14 123.0(12) . .
N6 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C30 C29 C28 117.6(14) . .
C30 C29 H29 121.2 . .
C28 C29 H29 121.2 . .
C15 C14 C13 119.3(11) . .
C15 C14 C16 121.7(12) . .
C13 C14 C16 118.8(13) . .
C30 C31 N14 122.8(12) . .
C30 C31 H31 118.6 . .
N14 C31 H31 118.6 . .
N13 C25 C24 122.3(12) . .
N13 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C23 C24 C25 119.3(12) . .
C23 C24 C26 122.1(13) . .
C25 C24 C26 118.5(12) . .
N5 C9 C8 121.3(15) . .
N5 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C12 C13 120.5(13) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C17 N9 Fe2 165.5(11) . .
C3 N3 Fe1 174.8(10) . .
C19 N11 Fe2 171.2(9) . .
C12 C13 C14 116.5(14) . .
C12 C13 H13 121.7 . .
C14 C13 H13 121.7 . .
N6 C11 C12 122.9(12) . .
N6 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C23 C22 C21 118.4(14) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C18 N10 Fe2 163.9(12) . .
C22 C23 C24 120.3(14) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
N13 C21 C22 124.7(13) . .
N13 C21 H21 117.7 . .
C22 C21 H21 117.7 . .
N5 C5 C6 122.5(16) . .
N5 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
N15 C26 C24 178.6(18) . .
C10 C8 C9 118.7(17) . .
C10 C8 C7 120.8(19) . .
C9 C8 C7 120.2(17) . .
N2 C2 Au2 176.9(14) . .
N14 C27 C28 123.4(12) . .
N14 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
N8 C16 C14 176.4(15) . .
N16 C32 C30 176.4(19) . .
C5 C6 C7 120.6(19) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 118(2) . .
C8 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
N7 C10 C8 178(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C19 1.987(10) 1_645
Au1 C1 1.995(10) .
Au1 Au3 3.1048(8) 3_665
Au2 C18 1.976(11) 1_545
Au2 C2 2.005(12) .
Au2 Au4 3.1072(8) 3_565
Au3 C20 1.962(11) 1_655
Au3 C3 2.005(10) .
Au3 Au1 3.1048(8) 3_665
Au4 C17 1.990(10) .
Au4 C4 1.985(11) .
Au4 Au2 3.1072(8) 3_565
Fe2 N9 2.128(8) .
Fe2 N11 2.140(9) .
Fe2 N10 2.137(10) .
Fe2 N12 2.172(9) .
Fe2 N13 2.237(11) .
Fe2 N14 2.258(10) .
Fe1 N1 2.134(9) .
Fe1 N4 2.135(9) .
Fe1 N3 2.143(9) .
Fe1 N2 2.136(9) .
Fe1 N6 2.245(11) .
Fe1 N5 2.243(12) .
N1 C1 1.131(12) .
C3 N3 1.128(12) .
N14 C27 1.327(16) .
N14 C31 1.346(12) .
C4 N4 1.122(12) .
N15 C26 1.132(15) .
N12 C20 1.146(12) .
N6 C15 1.321(13) .
N6 C11 1.345(14) .
C17 N9 1.128(12) .
C20 Au3 1.962(11) 1_455
N5 C9 1.358(17) .
N5 C5 1.351(16) .
C28 C27 1.37(2) .
C28 C29 1.407(18) .
C28 H28 0.9300 .
C30 C29 1.368(18) .
C30 C31 1.351(16) .
C30 C32 1.451(16) .
N13 C25 1.364(14) .
N13 C21 1.348(14) .
N2 C2 1.124(13) .
C18 N10 1.147(12) .
C18 Au2 1.976(11) 1_565
C19 N11 1.118(12) .
C19 Au1 1.987(10) 1_465
C15 C14 1.363(18) .
C15 H15 0.9300 .
C29 H29 0.9300 .
C14 C13 1.420(16) .
C14 C16 1.465(16) .
C31 H31 0.9300 .
C25 C24 1.374(18) .
C25 H25 0.9300 .
C24 C23 1.358(16) .
C24 C26 1.437(17) .
C9 C8 1.36(2) .
C9 H9 0.9300 .
C12 C11 1.359(19) .
C12 C13 1.360(17) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C11 H11 0.9300 .
C22 C23 1.335(16) .
C22 C21 1.365(19) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C21 H21 0.9300 .
C5 C6 1.36(2) .
C5 H5 0.9300 .
C8 C10 1.50(2) .
C8 C7 1.39(2) .
N16 C32 1.142(15) .
C27 H27 0.9300 .
C16 N8 1.142(15) .
C6 C7 1.35(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
N7 C10 1.09(2) .
