#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:20:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337440.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_4337440
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                106.128(4)
_cell_angle_beta                 102.779(5)
_cell_angle_gamma                112.248(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3277(16)
_cell_length_b                   10.1541(13)
_cell_length_c                   10.8491(17)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      6.55
_cell_volume                     849.9(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7873
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    9.493
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0711
_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)+(0.1044P)²+5.0854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                2788
_reflns_number_total             3885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402096s_si_001.cif
_cod_data_source_block           2.H2O_150K
_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.

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               4337440
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 0.01321(7) 0.06857(5) 0.69395(6) 0.0498(2) Uani 1 1 d . . .
Fe1 Fe 0.0193(2) 0.57153(18) 0.69725(18) 0.0399(4) Uani 1 1 d . . .
N1 N -0.1815(15) 0.5191(12) 0.7630(12) 0.047(3) Uani 1 1 d . C .
N2 N -0.1626(14) 0.4535(11) 0.5246(11) 0.040(2) Uani 1 1 d . . .
N3 N -0.1784(13) 0.4035(11) 0.3918(11) 0.039(2) Uani 1 1 d . . .
N4 N -0.2408(19) 0.2925(13) 0.1349(12) 0.058(4) Uani 1 1 d . . .
N5 N -0.4353(15) 0.3268(14) 0.3943(13) 0.054(3) Uani 1 1 d . . .
N6 N 0.0238(14) 0.3857(12) 0.7068(11) 0.044(2) Uani 1 1 d . . .
N7 N 0.0106(15) -0.2444(12) 0.6923(11) 0.047(3) Uani 1 1 d . . .
C1 C -0.181(3) 0.546(2) 0.8927(18) 0.074(5) Uani 1 1 d . . .
H1A H -0.0792 0.5952 0.9654 0.089 Uiso 1 1 calc R . .
C2 C -0.325(3) 0.505(3) 0.922(2) 0.093(7) Uani 1 1 d . C .
H2A H -0.3192 0.5253 1.0122 0.112 Uiso 1 1 calc R . .
C3 C -0.471(3) 0.434(2) 0.818(2) 0.081(6) Uani 1 1 d . . .
H3A H -0.5682 0.4100 0.8373 0.097 Uiso 1 1 calc R A 1
C5 C -0.329(2) 0.4425(17) 0.6570(17) 0.057(4) Uani 1 1 d . . .
C6 C -0.3233(18) 0.4021(15) 0.5219(15) 0.048(3) Uani 1 1 d . C .
C7 C -0.3401(18) 0.3293(15) 0.3154(15) 0.050(3) Uani 1 1 d . D .
C8 C -0.3814(19) 0.2672(15) 0.1711(15) 0.051(3) Uani 1 1 d . . .
C10 C -0.553(3) 0.121(2) -0.0693(17) 0.076(6) Uani 1 1 d . . .
H10A H -0.6576 0.0636 -0.1397 0.092 Uiso 1 1 calc R B 1
C11 C -0.417(3) 0.140(2) -0.1035(18) 0.080(6) Uani 1 1 d . D .
H11A H -0.4269 0.0953 -0.1943 0.095 Uiso 1 1 calc R . .
C12 C -0.265(2) 0.2281(18) 0.0022(18) 0.068(5) Uani 1 1 d . . .
H12A H -0.1709 0.2443 -0.0206 0.081 Uiso 1 1 calc R D .
C4 C -0.482(2) 0.396(2) 0.680(2) 0.069(5) Uani 0.50 1 d P C 1
H4A H -0.5838 0.3429 0.6073 0.082 Uiso 0.50 1 calc PR C 1
C9 C -0.544(2) 0.1834(17) 0.0691(17) 0.068(5) Uani 0.50 1 d P D 1
C13 C -0.704(3) 0.149(3) 0.107(3) 0.056(5) Uani 0.50 1 d P D 1
H13A H -0.6715 0.2019 0.2048 0.084 Uiso 0.50 1 calc PR D 1
H13B H -0.7675 0.0393 0.0804 0.084 Uiso 0.50 1 calc PR D 1
H13C H -0.7707 0.1849 0.0593 0.084 Uiso 0.50 1 calc PR D 1
C4' C -0.482(2) 0.396(2) 0.680(2) 0.069(5) Uani 0.50 1 d P C 2
C9' C -0.544(2) 0.1834(17) 0.0691(17) 0.068(5) Uani 0.50 1 d P D 2
H9'A H -0.6385 0.1704 0.0908 0.082 Uiso 0.50 1 calc PR D 2
C13' C -0.638(3) 0.310(3) 0.571(3) 0.056(5) Uani 0.50 1 d P C 2
H13D H -0.7244 0.2904 0.6082 0.084 Uiso 0.50 1 calc PR C 2
H13E H -0.6476 0.2126 0.5154 0.084 Uiso 0.50 1 calc PR C 2
H13F H -0.6475 0.3671 0.5157 0.084 Uiso 0.50 1 calc PR C 2
C14 C 0.0183(16) 0.2666(16) 0.7027(14) 0.044(3) Uani 1 1 d . . .
C15 C 0.0108(19) -0.1259(16) 0.6915(15) 0.053(3) Uani 1 1 d . . .
O1W O -0.410(2) 0.028(2) 0.526(2) 0.058(5) Uani 0.50 1 d P . .
O2W O -0.018(6) -0.195(5) 0.894(4) 0.143(14) Uani 0.50 1 d PU . .
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 178.2(6) . .
N2 Fe1 N7 89.0(4) . 1_565
N2 Fe1 N3 91.8(5) . 2_566
N7 Fe1 N3 92.1(5) 1_565 2_566
N2 Fe1 N6 91.4(4) . .
N7 Fe1 N6 177.9(5) 1_565 .
N3 Fe1 N6 90.0(5) 2_566 .
N2 Fe1 N4 170.5(5) . 2_566
N7 Fe1 N4 89.6(4) 1_565 2_566
N3 Fe1 N4 78.8(5) 2_566 2_566
N6 Fe1 N4 90.4(4) . 2_566
N2 Fe1 N1 79.3(5) . .
N7 Fe1 N1 89.4(5) 1_565 .
N3 Fe1 N1 170.9(4) 2_566 .
N6 Fe1 N1 88.6(5) . .
N4 Fe1 N1 110.2(5) 2_566 .
C5 N1 C1 118.6(15) . .
C5 N1 Fe1 112.3(10) . .
C1 N1 Fe1 129.1(12) . .
N3 N2 C6 105.1(10) . .
N3 N2 Fe1 135.3(9) . .
C6 N2 Fe1 119.5(9) . .
C7 N3 N2 107.6(11) . .
C7 N3 Fe1 119.4(10) . 2_566
N2 N3 Fe1 132.9(8) . 2_566
C12 N4 C8 118.1(14) . .
C12 N4 Fe1 128.9(13) . 2_566
C8 N4 Fe1 113.0(9) . 2_566
C6 N5 C7 103.0(12) . .
C14 N6 Fe1 175.0(11) . .
C15 N7 Fe1 177.8(12) . 1_545
N1 C1 C2 123.0(19) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 119(2) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 121.1(19) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
N1 C5 C4 121.0(16) . .
N1 C5 C6 116.4(14) . .
C4 C5 C6 122.4(16) . .
N5 C6 N2 112.3(13) . .
N5 C6 C5 135.5(15) . .
N2 C6 C5 112.3(13) . .
N3 C7 N5 112.0(13) . .
N3 C7 C8 115.8(14) . .
N5 C7 C8 132.2(13) . .
N4 C8 C7 112.6(12) . .
N4 C8 C9 121.3(15) . .
C7 C8 C9 126.2(17) . .
C11 C10 C9 123.4(16) . .
C11 C10 H10A 118.3 . .
C9 C10 H10A 118.3 . .
C10 C11 C12 116.9(19) . .
C10 C11 H11A 121.5 . .
C12 C11 H11A 121.5 . .
N4 C12 C11 125(2) . .
N4 C12 H12A 117.4 . .
C11 C12 H12A 117.4 . .
C3 C4 C5 117.2(18) . .
C3 C4 H4A 121.4 . .
C5 C4 H4A 121.4 . .
C8 C9 C10 115.1(19) . .
C8 C9 C13 122.2(19) . .
C10 C9 C13 122.4(18) . .
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 . .
H13D C13' H13E 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
N6 C14 Au1 178.7(13) . .
N7 C15 Au1 178.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C15 1.959(14) .
Au1 C14 1.969(13) .
Fe1 N2 1.906(11) .
Fe1 N7 1.916(11) 1_565
Fe1 N3 1.919(11) 2_566
Fe1 N6 1.934(10) .
Fe1 N4 2.066(13) 2_566
Fe1 N1 2.086(12) .
N1 C5 1.35(2) .
N1 C1 1.35(2) .
N2 N3 1.341(15) .
N2 C6 1.378(18) .
N3 C7 1.330(17) .
N3 Fe1 1.919(11) 2_566
N4 C12 1.33(2) .
N4 C8 1.40(2) .
N4 Fe1 2.066(13) 2_566
N5 C6 1.326(19) .
N5 C7 1.36(2) .
N6 C14 1.178(18) .
N7 C15 1.205(19) .
N7 Fe1 1.916(10) 1_545
C1 C2 1.38(3) .
C1 H1A 0.9300 .
C2 C3 1.33(3) .
C2 H2A 0.9300 .
C3 C4 1.41(3) .
C3 H3A 0.9300 .
C5 C4 1.42(2) .
C5 C6 1.43(2) .
C7 C8 1.41(2) .
C8 C9 1.42(2) .
C10 C11 1.36(3) .
C10 C9 1.43(3) .
C10 H10A 0.9300 .
C11 C12 1.37(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C4 H4A 0.9300 .
C9 C13 1.57(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
O1W O1W 1.46(4) 2_456
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 C5 -4.1(9) . .
N7 Fe1 N1 C5 85.0(9) 1_565 .
N3 Fe1 N1 C5 -14(3) 2_566 .
N6 Fe1 N1 C5 -95.8(9) . .
N4 Fe1 N1 C5 174.3(8) 2_566 .
N2 Fe1 N1 C1 173.1(13) . .
N7 Fe1 N1 C1 -97.8(13) 1_565 .
N3 Fe1 N1 C1 163(2) 2_566 .
N6 Fe1 N1 C1 81.5(13) . .
N4 Fe1 N1 C1 -8.4(13) 2_566 .
N7 Fe1 N2 N3 92.9(11) 1_565 .
N3 Fe1 N2 N3 0.9(12) 2_566 .
N6 Fe1 N2 N3 -89.2(11) . .
N4 Fe1 N2 N3 11(3) 2_566 .
N1 Fe1 N2 N3 -177.5(11) . .
N7 Fe1 N2 C6 -86.0(9) 1_565 .
N3 Fe1 N2 C6 -178.0(9) 2_566 .
N6 Fe1 N2 C6 91.9(9) . .
N4 Fe1 N2 C6 -168(2) 2_566 .
N1 Fe1 N2 C6 3.6(8) . .
C6 N2 N3 C7 1.1(12) . .
Fe1 N2 N3 C7 -177.9(9) . .
C6 N2 N3 Fe1 177.8(9) . 2_566
Fe1 N2 N3 Fe1 -1.2(17) . 2_566
N2 Fe1 N6 C14 10(14) . .
N7 Fe1 N6 C14 110(17) 1_565 .
N3 Fe1 N6 C14 -82(14) 2_566 .
N4 Fe1 N6 C14 -160(14) 2_566 .
N1 Fe1 N6 C14 89(14) . .
C5 N1 C1 C2 -3(3) . .
Fe1 N1 C1 C2 -179.8(16) . .
N1 C1 C2 C3 0(3) . .
C1 C2 C3 C4 3(3) . .
C1 N1 C5 C4 2(2) . .
Fe1 N1 C5 C4 -180.0(11) . .
C1 N1 C5 C6 -173.5(13) . .
Fe1 N1 C5 C6 4.1(14) . .
C7 N5 C6 N2 1.2(14) . .
C7 N5 C6 C5 -178.7(15) . .
N3 N2 C6 N5 -1.5(13) . .
Fe1 N2 C6 N5 177.7(8) . .
N3 N2 C6 C5 178.4(10) . .
Fe1 N2 C6 C5 -2.4(13) . .
N1 C5 C6 N5 178.4(14) . .
C4 C5 C6 N5 3(2) . .
N1 C5 C6 N2 -1.4(16) . .
C4 C5 C6 N2 -177.3(13) . .
N2 N3 C7 N5 -0.5(14) . .
Fe1 N3 C7 N5 -177.7(8) 2_566 .
N2 N3 C7 C8 -179.8(10) . .
Fe1 N3 C7 C8 3.0(15) 2_566 .
C6 N5 C7 N3 -0.4(14) . .
C6 N5 C7 C8 178.7(14) . .
C12 N4 C8 C7 174.6(12) . .
Fe1 N4 C8 C7 -5.2(13) 2_566 .
C12 N4 C8 C9 -3.7(18) . .
Fe1 N4 C8 C9 176.6(10) 2_566 .
N3 C7 C8 N4 1.7(16) . .
N5 C7 C8 N4 -177.4(13) . .
N3 C7 C8 C9 179.8(12) . .
N5 C7 C8 C9 1(2) . .
C9 C10 C11 C12 -2(3) . .
C8 N4 C12 C11 1(2) . .
Fe1 N4 C12 C11 -179.5(13) 2_566 .
C10 C11 C12 N4 2(3) . .
C2 C3 C4 C5 -3(3) . .
N1 C5 C4 C3 0(2) . .
C6 C5 C4 C3 175.9(14) . .
N4 C8 C9 C10 3.6(19) . .
C7 C8 C9 C10 -174.4(13) . .
N4 C8 C9 C13 178.0(15) . .
C7 C8 C9 C13 0(2) . .
C11 C10 C9 C8 -1(2) . .
C11 C10 C9 C13 -175.3(19) . .
Fe1 N6 C14 Au1 86(59) . .
C15 Au1 C14 N6 113(57) . .
Fe1 N7 C15 Au1 -57(100) 1_545 .
C14 Au1 C15 N7 -6(92) . .
