#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:20:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337441.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_4337441
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                103.937(4)
_cell_angle_beta                 102.971(5)
_cell_angle_gamma                112.799(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3970(17)
_cell_length_b                   10.3248(16)
_cell_length_c                   10.9108(16)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      54.77
_cell_measurement_theta_min      6.53
_cell_volume                     885.4(3)
_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      275(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6261
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    9.112
_exptl_absorpt_correction_T_max  0.6587
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0608
_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)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                1668
_reflns_number_total             3408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402096s_si_001.cif
_cod_data_source_block           2.H2O-275K
_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_cell_volume        885.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337441
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 0.00847(8) 0.07313(6) 0.71385(7) 0.0825(3) Uani 1 1 d . . .
Fe1 Fe 0.0151(2) 0.57137(17) 0.70133(17) 0.0568(5) Uani 1 1 d . . .
N1 N -0.2023(19) 0.5130(14) 0.7536(14) 0.075(4) Uani 1 1 d . . .
N2 N -0.1727(15) 0.4516(12) 0.5230(12) 0.067(3) Uani 1 1 d . A .
N3 N -0.1817(14) 0.4011(11) 0.3897(11) 0.059(3) Uani 1 1 d . . .
N4 N -0.2499(19) 0.2988(13) 0.1361(12) 0.078(4) Uani 1 1 d . . .
N5 N -0.4390(15) 0.3145(13) 0.3936(14) 0.073(3) Uani 1 1 d . A .
N6 N 0.0168(17) 0.3821(15) 0.7311(14) 0.083(4) Uani 1 1 d . . .
N7 N 0.0122(17) -0.2296(14) 0.7094(14) 0.081(4) Uani 1 1 d . . .
C1 C -0.209(3) 0.558(3) 0.880(2) 0.118(7) Uani 1 1 d . . .
H1 H -0.1103 0.6148 0.9555 0.142 Uiso 1 1 calc R . .
C2 C -0.362(4) 0.520(3) 0.901(3) 0.134(9) Uani 1 1 d U . .
H2 H -0.3638 0.5519 0.9882 0.161 Uiso 1 1 calc R . .
C3 C -0.506(3) 0.436(3) 0.792(3) 0.133(9) Uani 1 1 d U A .
H3 H -0.6084 0.4079 0.8041 0.159 Uiso 1 1 calc R . .
C4 C -0.500(3) 0.395(2) 0.667(2) 0.100(6) Uani 1 1 d U . .
C5 C -0.347(2) 0.4325(17) 0.647(2) 0.073(4) Uani 1 1 d . A .
C6 C -0.3309(18) 0.3962(16) 0.5211(17) 0.063(4) Uani 1 1 d . . .
C7 C -0.3401(18) 0.3237(14) 0.3177(14) 0.060(4) Uani 1 1 d . . .
C8 C -0.383(2) 0.2605(16) 0.1709(18) 0.075(5) Uani 1 1 d . A .
C9 C -0.547(3) 0.1738(18) 0.071(2) 0.098(6) Uani 1 1 d U . .
C10 C -0.561(3) 0.123(2) -0.0655(18) 0.117(5) Uani 1 1 d . A .
H10 H -0.6664 0.0660 -0.1336 0.141 Uiso 1 1 calc R . .
C11 C -0.423(3) 0.157(2) -0.0997(19) 0.117(5) Uani 1 1 d . . .
H11 H -0.4347 0.1215 -0.1909 0.141 Uiso 1 1 calc R A .
C12 C -0.269(3) 0.242(2) -0.0030(16) 0.117(5) Uani 1 1 d . A .
H12 H -0.1752 0.2632 -0.0279 0.141 Uiso 1 1 calc R . .
C13 C -0.696(5) 0.136(4) 0.115(4) 0.100(7) Uani 0.51(2) 1 d PU A 1
H13A H -0.7961 0.0893 0.0367 0.150 Uiso 0.51(2) 1 calc PR A 1
H13B H -0.6864 0.2282 0.1750 0.150 Uiso 0.51(2) 1 calc PR A 1
H13C H -0.7005 0.0674 0.1630 0.150 Uiso 0.51(2) 1 calc PR A 1
H4 H -0.6008 0.3408 0.5904 0.120 Uiso 0.51(2) 1 d PR A 1
C13' C -0.648(5) 0.316(4) 0.567(4) 0.100(7) Uani 0.49(2) 1 d PU A 2
H13D H -0.6799 0.2088 0.5402 0.150 Uiso 0.49(2) 1 calc PR A 2
H13E H -0.6431 0.3466 0.4907 0.150 Uiso 0.49(2) 1 calc PR A 2
H13F H -0.7294 0.3342 0.5995 0.150 Uiso 0.49(2) 1 calc PR A 2
H4' H -0.6440 0.1494 0.0965 0.120 Uiso 0.49(2) 1 d PR A 2
C14 C 0.0161(19) 0.2673(16) 0.7249(16) 0.072(4) Uani 1 1 d . . .
C15 C 0.010(2) -0.1232(18) 0.7041(16) 0.080(5) 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'
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
C14 Au1 C15 177.8(6) . .
N3 Fe1 N2 91.6(5) 2_566 .
N3 Fe1 N7 94.8(5) 2_566 1_565
N2 Fe1 N7 93.6(5) . 1_565
N3 Fe1 N6 93.7(5) 2_566 .
N2 Fe1 N6 93.5(5) . .
N7 Fe1 N6 168.7(5) 1_565 .
N3 Fe1 N1 167.2(5) 2_566 .
N2 Fe1 N1 75.6(6) . .
N7 Fe1 N1 86.6(5) 1_565 .
N6 Fe1 N1 86.8(5) . .
N3 Fe1 N4 75.4(5) 2_566 2_566
N2 Fe1 N4 166.9(6) . 2_566
N7 Fe1 N4 87.8(5) 1_565 2_566
N6 Fe1 N4 87.2(5) . 2_566
N1 Fe1 N4 117.4(6) . 2_566
C5 N1 C1 117.8(16) . .
C5 N1 Fe1 114.9(10) . .
C1 N1 Fe1 127.0(15) . .
C6 N2 N3 107.0(12) . .
C6 N2 Fe1 119.1(10) . .
N3 N2 Fe1 133.8(9) . .
C7 N3 N2 105.2(12) . .
C7 N3 Fe1 120.2(10) . 2_566
N2 N3 Fe1 134.5(9) . 2_566
C8 N4 C12 119.4(16) . .
C8 N4 Fe1 116.5(11) . 2_566
C12 N4 Fe1 123.9(14) . 2_566
C6 N5 C7 103.6(12) . .
C14 N6 Fe1 168.2(15) . .
C15 N7 Fe1 174.8(15) . 1_545
N1 C1 C2 122(2) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 120(2) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 119(2) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C13' C4 C3 114(3) . .
C13' C4 C5 125(3) . .
C3 C4 C5 121(2) . .
C13' C4 H4 5.1 . .
C3 C4 H4 118.8 . .
C5 C4 H4 119.9 . .
N1 C5 C6 114.8(14) . .
N1 C5 C4 120.7(17) . .
C6 C5 C4 124.5(19) . .
N5 C6 N2 110.5(13) . .
N5 C6 C5 134.0(15) . .
N2 C6 C5 115.5(15) . .
N3 C7 N5 113.7(12) . .
N3 C7 C8 115.8(15) . .
N5 C7 C8 130.5(14) . .
N4 C8 C9 121.7(17) . .
N4 C8 C7 112.0(13) . .
C9 C8 C7 126.2(18) . .
C10 C9 C8 117(2) . .
C10 C9 C13 123(2) . .
C8 C9 C13 120(2) . .
C10 C9 H4' 121.3 . .
C8 C9 H4' 121.5 . .
C13 C9 H4' 1.8 . .
C11 C10 C9 121(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 121(2) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 N4 120(2) . .
C11 C12 H12 120.0 . .
N4 C12 H12 120.0 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
C9 C13 H4' 3.1 . .
H13A C13 H4' 106.4 . .
H13B C13 H4' 110.3 . .
H13C C13 H4' 111.6 . .
C4 C13' H4 12.5 . .
C4 C13' H13D 109.5 . .
C4 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C4 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
N6 C14 Au1 178.4(15) . .
N7 C15 Au1 174.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C14 1.951(15) .
Au1 C15 2.011(17) .
Fe1 N3 2.002(12) 2_566
Fe1 N2 2.010(12) .
Fe1 N7 2.047(13) 1_565
Fe1 N6 2.062(14) .
Fe1 N1 2.143(14) .
Fe1 N4 2.149(13) 2_566
N1 C5 1.36(2) .
N1 C1 1.37(2) .
N2 C6 1.364(17) .
N2 N3 1.393(15) .
N3 C7 1.312(16) .
N3 Fe1 2.002(12) 2_566
N4 C8 1.33(2) .
N4 C12 1.43(2) .
N4 Fe1 2.149(13) 2_566
N5 C6 1.347(19) .
N5 C7 1.368(19) .
N6 C14 1.17(2) .
N7 C15 1.12(2) .
N7 Fe1 2.047(13) 1_545
C1 C2 1.42(3) .
C1 H1 0.9400 .
C2 C3 1.37(3) .
C2 H2 0.9400 .
C3 C4 1.35(3) .
C3 H3 0.9400 .
C4 C13' 1.34(4) .
C4 C5 1.41(2) .
C4 H4 0.9566 .
C5 C6 1.39(2) .
C7 C8 1.47(2) .
C8 C9 1.44(2) .
C9 C10 1.41(3) .
C9 C13 1.52(4) .
C9 H4' 0.9668 .
C10 C11 1.37(3) .
C10 H10 0.9400 .
C11 C12 1.37(3) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C13 H4' 0.5547 .
C13' H4 0.3982 .
C13' H13D 0.9700 .
C13' H13E 0.9700 .
C13' H13F 0.9700 .
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
N3 Fe1 N1 C5 -3(2) 2_566 .
N2 Fe1 N1 C5 -1.2(8) . .
N7 Fe1 N1 C5 93.4(9) 1_565 .
N6 Fe1 N1 C5 -95.7(9) . .
N4 Fe1 N1 C5 179.2(8) 2_566 .
N3 Fe1 N1 C1 -177.7(15) 2_566 .
N2 Fe1 N1 C1 -175.8(13) . .
N7 Fe1 N1 C1 -81.2(13) 1_565 .
N6 Fe1 N1 C1 89.7(13) . .
N4 Fe1 N1 C1 4.6(13) 2_566 .
N3 Fe1 N2 C6 179.3(9) 2_566 .
N7 Fe1 N2 C6 -85.8(10) 1_565 .
N6 Fe1 N2 C6 85.5(10) . .
N1 Fe1 N2 C6 -0.3(9) . .
N4 Fe1 N2 C6 178.2(14) 2_566 .
N3 Fe1 N2 N3 3.2(12) 2_566 .
N7 Fe1 N2 N3 98.0(11) 1_565 .
N6 Fe1 N2 N3 -90.7(11) . .
N1 Fe1 N2 N3 -176.4(11) . .
N4 Fe1 N2 N3 2(2) 2_566 .
C6 N2 N3 C7 1.4(12) . .
Fe1 N2 N3 C7 177.9(9) . .
C6 N2 N3 Fe1 179.1(9) . 2_566
Fe1 N2 N3 Fe1 -4.4(16) . 2_566
N3 Fe1 N6 C14 -46(7) 2_566 .
N2 Fe1 N6 C14 46(7) . .
N7 Fe1 N6 C14 175(6) 1_565 .
N1 Fe1 N6 C14 121(7) . .
N4 Fe1 N6 C14 -121(7) 2_566 .
C5 N1 C1 C2 1(2) . .
Fe1 N1 C1 C2 175.5(15) . .
N1 C1 C2 C3 0(3) . .
C1 C2 C3 C4 -2(4) . .
C2 C3 C4 C13' -179(2) . .
C2 C3 C4 C5 2(3) . .
C1 N1 C5 C6 177.6(13) . .
Fe1 N1 C5 C6 2.4(14) . .
C1 N1 C5 C4 -1.0(19) . .
Fe1 N1 C5 C4 -176.1(10) . .
C13' C4 C5 N1 -180(2) . .
C3 C4 C5 N1 0(2) . .
C13' C4 C5 C6 2(3) . .
C3 C4 C5 C6 -178.8(16) . .
C7 N5 C6 N2 -0.5(14) . .
C7 N5 C6 C5 -179.7(14) . .
N3 N2 C6 N5 -0.5(13) . .
Fe1 N2 C6 N5 -177.6(8) . .
N3 N2 C6 C5 178.8(10) . .
Fe1 N2 C6 C5 1.7(15) . .
N1 C5 C6 N5 176.4(14) . .
C4 C5 C6 N5 -5(2) . .
N1 C5 C6 N2 -2.7(16) . .
C4 C5 C6 N2 175.8(12) . .
N2 N3 C7 N5 -1.9(14) . .
Fe1 N3 C7 N5 -179.9(8) 2_566 .
N2 N3 C7 C8 178.5(10) . .
Fe1 N3 C7 C8 0.5(14) 2_566 .
C6 N5 C7 N3 1.5(15) . .
C6 N5 C7 C8 -178.9(13) . .
C12 N4 C8 C9 -5.4(19) . .
Fe1 N4 C8 C9 179.9(9) 2_566 .
C12 N4 C8 C7 177.7(12) . .
Fe1 N4 C8 C7 3.0(14) 2_566 .
N3 C7 C8 N4 -2.3(16) . .
N5 C7 C8 N4 178.2(13) . .
N3 C7 C8 C9 -179.1(12) . .
N5 C7 C8 C9 1(2) . .
N4 C8 C9 C10 4(2) . .
C7 C8 C9 C10 -179.9(13) . .
N4 C8 C9 C13 -178.3(18) . .
C7 C8 C9 C13 -2(2) . .
C8 C9 C10 C11 0(2) . .
C13 C9 C10 C11 -178(2) . .
C9 C10 C11 C12 -1(3) . .
C10 C11 C12 N4 -1(3) . .
C8 N4 C12 C11 4(2) . .
Fe1 N4 C12 C11 178.3(12) 2_566 .
Fe1 N6 C14 Au1 -101(56) . .
C15 Au1 C14 N6 -175(100) . .
Fe1 N7 C15 Au1 -177(6) 1_545 .
C14 Au1 C15 N7 95(23) . .
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 0.499 1.000 0.500 84 27 ' '
