#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:20:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337442.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_4337442
loop_
_publ_author_name
'Yan, Zheng'
'Ni, Zhao-Ping'
'Guo, Fu-Sheng'
'Li, Jin-Yan'
'Chen, Yan-Chong'
'Liu, Jun-Liang'
'Lin, Wei-Quan'
'Aravena, Daniel'
'Ruiz, Eliseo'
'Tong, Ming-Liang'
_publ_section_title
;
 Spin-crossover behavior in two new supramolecular isomers.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              201
_journal_page_last               208
_journal_paper_doi               10.1021/ic402096s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C15 H12 Au Fe N7 O'
_chemical_formula_weight         559.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.535(13)
_cell_angle_beta                 103.124(13)
_cell_angle_gamma                112.617(11)
_cell_formula_units_Z            2
_cell_length_a                   9.616(5)
_cell_length_b                   10.473(5)
_cell_length_c                   10.906(6)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      55.14
_cell_measurement_theta_min      6.30
_cell_volume                     914.8(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6519
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    8.820
_exptl_absorpt_correction_T_max  0.6668
_exptl_absorpt_correction_T_min  0.4725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1224P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                1584
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402096s_si_001.cif
_cod_data_source_block           2.H2O_350K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337442
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_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
Au1 Au 0.00398(11) 0.07704(7) 0.73267(10) 0.0995(5) Uani 1 1 d . . .
Fe1 Fe 0.0090(3) 0.5706(2) 0.7031(3) 0.0774(7) Uani 1 1 d . . .
N1 N -0.219(2) 0.5103(19) 0.751(2) 0.086(4) Uani 1 1 d . . .
N2 N -0.176(2) 0.4464(18) 0.5216(15) 0.088(4) Uani 1 1 d . A .
N3 N -0.1845(18) 0.4014(16) 0.3914(16) 0.077(4) Uani 1 1 d . . .
N4 N -0.255(2) 0.2918(14) 0.1304(15) 0.084(4) Uani 1 1 d . . .
N5 N -0.441(2) 0.314(2) 0.387(2) 0.105(6) Uani 1 1 d . A .
N6 N 0.018(2) 0.380(2) 0.7497(17) 0.095(5) Uani 1 1 d . . .
C15 C 0.002(3) -0.113(2) 0.721(2) 0.092(6) Uani 1 1 d U . .
C1 C -0.229(4) 0.548(3) 0.869(3) 0.118(8) Uani 1 1 d . . .
H1 H -0.1345 0.6041 0.9455 0.141 Uiso 1 1 calc R . .
C2 C -0.378(5) 0.506(3) 0.886(4) 0.121(9) Uani 1 1 d . . .
H2 H -0.3811 0.5327 0.9729 0.145 Uiso 1 1 calc R . .
C3 C -0.519(4) 0.428(3) 0.777(4) 0.126(10) Uani 1 1 d . A .
H3 H -0.6165 0.4072 0.7905 0.151 Uiso 1 1 calc R . .
C4 C -0.518(3) 0.382(3) 0.653(3) 0.116(8) Uani 1 1 d U . .
C5 C -0.357(3) 0.433(2) 0.643(3) 0.107(8) Uani 1 1 d . A .
C6 C -0.335(3) 0.389(2) 0.512(3) 0.092(6) Uani 1 1 d . . .
C7 C -0.340(3) 0.325(2) 0.318(2) 0.082(5) Uani 1 1 d . A .
C8 C -0.387(3) 0.2558(17) 0.170(2) 0.087(6) Uani 1 1 d . . .
C9 C -0.545(3) 0.177(2) 0.079(3) 0.107(7) Uani 1 1 d U A .
C10 C -0.569(4) 0.130(2) -0.053(4) 0.139(11) Uani 1 1 d . . .
H10 H -0.6731 0.0774 -0.1171 0.167 Uiso 1 1 calc R A .
C11 C -0.430(5) 0.160(3) -0.097(3) 0.136(11) Uani 1 1 d . A .
H11 H -0.4443 0.1253 -0.1884 0.163 Uiso 1 1 calc R . .
C12 C -0.274(4) 0.242(2) 0.005(3) 0.120(9) Uani 1 1 d . . .
H12 H -0.1841 0.2612 -0.0196 0.144 Uiso 1 1 calc R A .
C13 C -0.693(5) 0.132(4) 0.113(4) 0.110(9) Uani 0.59(2) 1 d PU A 1
H13A H -0.6794 0.0980 0.1865 0.166 Uiso 0.59(2) 1 calc PR A 1
H13B H -0.7836 0.0527 0.0346 0.166 Uiso 0.59(2) 1 calc PR A 1
H13C H -0.7135 0.2159 0.1388 0.166 Uiso 0.59(2) 1 calc PR A 1
H4 H -0.6135 0.3284 0.5758 0.132 Uiso 0.59(2) 1 d PR A 1
C13' C -0.654(7) 0.310(5) 0.550(7) 0.110(9) Uani 0.41(2) 1 d PU A 2
H13D H -0.7362 0.3243 0.5780 0.166 Uiso 0.41(2) 1 calc PR A 2
H13E H -0.6834 0.2058 0.5180 0.166 Uiso 0.41(2) 1 calc PR A 2
H13F H -0.6414 0.3469 0.4792 0.166 Uiso 0.41(2) 1 calc PR A 2
H4' H -0.6284 0.1580 0.1082 0.132 Uiso 0.41(2) 1 d PR A 2
C14 C 0.008(3) 0.274(2) 0.740(3) 0.118(9) Uani 1 1 d . . .
N7 N 0.007(2) -0.2204(15) 0.7237(19) 0.099(5) Uani 1 1 d U . .
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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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
C15 Au1 C14 178.3(8) . .
N2 Fe1 N3 91.9(6) . 2_566
N2 Fe1 N7 97.0(7) . 1_565
N3 Fe1 N7 97.2(6) 2_566 1_565
N2 Fe1 N6 96.0(7) . .
N3 Fe1 N6 95.0(6) 2_566 .
N7 Fe1 N6 161.9(6) 1_565 .
N2 Fe1 N4 164.6(6) . 2_566
N3 Fe1 N4 72.6(6) 2_566 2_566
N7 Fe1 N4 85.9(6) 1_565 2_566
N6 Fe1 N4 85.0(6) . 2_566
N2 Fe1 N1 74.2(7) . .
N3 Fe1 N1 166.1(7) 2_566 .
N7 Fe1 N1 84.3(6) 1_565 .
N6 Fe1 N1 87.0(6) . .
N4 Fe1 N1 121.2(7) 2_566 .
C1 N1 C5 117.8(19) . .
C1 N1 Fe1 126.9(18) . .
C5 N1 Fe1 115.2(12) . .
N3 N2 C6 104.2(16) . .
N3 N2 Fe1 133.9(12) . .
C6 N2 Fe1 121.9(14) . .
C7 N3 N2 105.3(14) . .
C7 N3 Fe1 120.6(13) . 2_566
N2 N3 Fe1 134.2(12) . 2_566
C12 N4 C8 120(2) . .
C12 N4 Fe1 122.7(19) . 2_566
C8 N4 Fe1 117.0(12) . 2_566
C6 N5 C7 100.1(17) . .
C14 N6 Fe1 163(2) . .
N7 C15 Au1 174.9(19) . .
N1 C1 C2 122(3) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 121(2) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C4 C3 C2 120(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C13' C4 C3 119(3) . .
C13' C4 C5 125(4) . .
C3 C4 C5 116(3) . .
C13' C4 H4 3.0 . .
C3 C4 H4 122.4 . .
C5 C4 H4 121.7 . .
N1 C5 C4 123(2) . .
N1 C5 C6 114(2) . .
C4 C5 C6 122(3) . .
N5 C6 N2 114.4(19) . .
N5 C6 C5 131(2) . .
N2 C6 C5 114(2) . .
N5 C6 C7 40.5(11) . .
N2 C6 C7 73.9(13) . .
C5 C6 C7 171(2) . .
N3 C7 N5 116.1(17) . .
N3 C7 C8 117.6(18) . .
N5 C7 C8 126(2) . .
N3 C7 C6 76.6(13) . .
N5 C7 C6 39.4(11) . .
C8 C7 C6 165.6(19) . .
N4 C8 C9 123(2) . .
N4 C8 C7 112.1(19) . .
C9 C8 C7 124(2) . .
C10 C9 C8 117(3) . .
C10 C9 C13 116(3) . .
C8 C9 C13 127(3) . .
C10 C9 H4' 121.4 . .
C8 C9 H4' 121.3 . .
C13 C9 H4' 6.2 . .
C9 C10 C11 120(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 117(3) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
N4 C12 C11 121(3) . .
N4 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C13 H4' 9.4 . .
H13A C13 H4' 105.5 . .
H13B C13 H4' 118.8 . .
H13C C13 H4' 103.7 . .
C4 C13' H4 8.0 . .
C4 C13' H13D 109.5 . .
H4 C13' H13D 117.4 . .
C4 C13' H13E 109.5 . .
H4 C13' H13E 105.5 . .
H13D C13' H13E 109.5 . .
C4 C13' H13F 109.5 . .
H4 C13' H13F 105.2 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
N6 C14 Au1 176(3) . .
C15 N7 Fe1 173.1(18) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C15 1.95(2) .
Au1 C14 2.025(19) .
Fe1 N2 2.026(16) .
Fe1 N3 2.135(15) 2_566
Fe1 N7 2.151(14) 1_565
Fe1 N6 2.21(2) .
Fe1 N4 2.254(18) 2_566
Fe1 N1 2.260(16) .
N1 C1 1.29(3) .
N1 C5 1.34(3) .
N2 N3 1.351(19) .
N2 C6 1.38(3) .
N3 C7 1.32(2) .
N3 Fe1 2.135(15) 2_566
N4 C12 1.27(3) .
N4 C8 1.38(2) .
N4 Fe1 2.254(17) 2_566
N5 C6 1.32(3) .
N5 C7 1.34(2) .
N6 C14 1.06(2) .
C15 N7 1.15(2) .
C1 C2 1.40(4) .
C1 H1 0.9300 .
C2 C3 1.35(3) .
C2 H2 0.9300 .
C3 C4 1.32(3) .
C3 H3 0.9300 .
C4 C13' 1.30(6) .
C4 C5 1.47(3) .
C4 H4 0.9403 .
C5 C6 1.47(3) .
C6 C7 2.04(3) .
C7 C8 1.47(3) .
C8 C9 1.38(3) .
C9 C10 1.33(4) .
C9 C13 1.48(4) .
C9 H4' 0.8993 .
C10 C11 1.46(4) .
C10 H10 0.9300 .
C11 C12 1.41(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C13 H4' 0.5984 .
C13' H4 0.3599 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
N7 Fe1 2.151(14) 1_545
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Fe1 N1 C1 -179.8(18) . .
N3 Fe1 N1 C1 -178.1(18) 2_566 .
N7 Fe1 N1 C1 -80.9(17) 1_565 .
N6 Fe1 N1 C1 83.2(17) . .
N4 Fe1 N1 C1 0.8(18) 2_566 .
N2 Fe1 N1 C5 -3.1(14) . .
N3 Fe1 N1 C5 -1(3) 2_566 .
N7 Fe1 N1 C5 95.8(15) 1_565 .
N6 Fe1 N1 C5 -100.2(15) . .
N4 Fe1 N1 C5 177.5(13) 2_566 .
N3 Fe1 N2 N3 -1.1(19) 2_566 .
N7 Fe1 N2 N3 96.4(17) 1_565 .
N6 Fe1 N2 N3 -96.3(17) . .
N4 Fe1 N2 N3 -3(4) 2_566 .
N1 Fe1 N2 N3 178.5(18) . .
N3 Fe1 N2 C6 -179.8(15) 2_566 .
N7 Fe1 N2 C6 -82.3(15) 1_565 .
N6 Fe1 N2 C6 85.0(15) . .
N4 Fe1 N2 C6 177.9(16) 2_566 .
N1 Fe1 N2 C6 -0.2(14) . .
C6 N2 N3 C7 -0.1(18) . .
Fe1 N2 N3 C7 -179.0(15) . .
C6 N2 N3 Fe1 -179.6(12) . 2_566
Fe1 N2 N3 Fe1 2(3) . 2_566
N2 Fe1 N6 C14 28(7) . .
N3 Fe1 N6 C14 -64(7) 2_566 .
N7 Fe1 N6 C14 163(7) 1_565 .
N4 Fe1 N6 C14 -137(7) 2_566 .
N1 Fe1 N6 C14 102(7) . .
C14 Au1 C15 N7 130(35) . .
C5 N1 C1 C2 2(3) . .
Fe1 N1 C1 C2 178.5(16) . .
N1 C1 C2 C3 -2(4) . .
C1 C2 C3 C4 4(4) . .
C2 C3 C4 C13' -179(3) . .
C2 C3 C4 C5 -5(4) . .
C1 N1 C5 C4 -4(3) . .
Fe1 N1 C5 C4 179.4(17) . .
C1 N1 C5 C6 -177.4(17) . .
Fe1 N1 C5 C6 6(2) . .
C13' C4 C5 N1 179(3) . .
C3 C4 C5 N1 5(4) . .
C13' C4 C5 C6 -8(4) . .
C3 C4 C5 C6 179(2) . .
C7 N5 C6 N2 1(2) . .
C7 N5 C6 C5 175.2(19) . .
N3 N2 C6 N5 0(2) . .
Fe1 N2 C6 N5 178.6(15) . .
N3 N2 C6 C5 -175.9(16) . .
Fe1 N2 C6 C5 3(2) . .
N3 N2 C6 C7 0.1(12) . .
Fe1 N2 C6 C7 179.1(14) . .
N1 C5 C6 N5 180(2) . .
C4 C5 C6 N5 6(3) . .
N1 C5 C6 N2 -6(2) . .
C4 C5 C6 N2 -180(2) . .
N1 C5 C6 C7 -160(9) . .
C4 C5 C6 C7 26(10) . .
N2 N3 C7 N5 1(2) . .
Fe1 N3 C7 N5 -179.8(13) 2_566 .
N2 N3 C7 C8 -177.7(15) . .
Fe1 N3 C7 C8 2(2) 2_566 .
N2 N3 C7 C6 0.1(12) . .
Fe1 N3 C7 C6 179.6(11) 2_566 .
C6 N5 C7 N3 -1(2) . .
C6 N5 C7 C8 177.3(18) . .
N5 C6 C7 N3 179(2) . .
N2 C6 C7 N3 -0.1(12) . .
C5 C6 C7 N3 155(9) . .
N2 C6 C7 N5 -179(2) . .
C5 C6 C7 N5 -24(9) . .
N5 C6 C7 C8 -9(6) . .
N2 C6 C7 C8 172(6) . .
C5 C6 C7 C8 -33(13) . .
C12 N4 C8 C9 -5(2) . .
Fe1 N4 C8 C9 177.5(12) 2_566 .
C12 N4 C8 C7 -179.3(16) . .
Fe1 N4 C8 C7 3.7(16) 2_566 .
N3 C7 C8 N4 -4(2) . .
N5 C7 C8 N4 178.2(18) . .
C6 C7 C8 N4 -175(5) . .
N3 C7 C8 C9 -177.5(16) . .
N5 C7 C8 C9 4(3) . .
C6 C7 C8 C9 11(7) . .
N4 C8 C9 C10 2(3) . .
C7 C8 C9 C10 175.5(18) . .
N4 C8 C9 C13 179.2(19) . .
C7 C8 C9 C13 -8(3) . .
C8 C9 C10 C11 1(3) . .
C13 C9 C10 C11 -176(2) . .
C9 C10 C11 C12 -2(3) . .
C8 N4 C12 C11 5(3) . .
Fe1 N4 C12 C11 -178.4(15) 2_566 .
C10 C11 C12 N4 -1(3) . .
Fe1 N6 C14 Au1 141(29) . .
C15 Au1 C14 N6 -104(45) . .
Au1 C15 N7 Fe1 -162(12) . 1_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 101 20 ' '
