#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:24:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349704.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_4349704
loop_
_publ_author_name
'Yan, Zheng'
'Zhu, Long-Feng'
'Zhu, Lian-Wen'
'Meng, Yan'
'Hoque, Md. Najbul'
'Liu, Jun-Liang'
'Chen, Yan-Cong'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 A ladder-type iron(ii) coordination polymer with enhanced spin-crossover
 behavior
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              921
_journal_paper_doi               10.1039/C7QI00180K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C14 H8 Au Fe N7'
_chemical_formula_weight         527.09
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.337(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.604(2)
_cell_length_b                   15.736(2)
_cell_length_c                   10.479(3)
_cell_measurement_reflns_used    3658
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.96
_cell_volume                     1598.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    10.082
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.623
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0422
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                1029
_reflns_number_total             1627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00180k2.cif
_cod_data_source_block           1-373K
_cod_original_cell_volume        1598.6(5)
_cod_original_sg_symbol_H-M      'C  2/m '
_cod_database_code               4349704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Au1 Au 0.28077(6) 0.0000 0.85193(6) 0.0783(3) Uani 1 2 d S
Fe1 Fe 0.28019(15) 0.0000 0.35342(17) 0.0534(4) Uani 1 2 d S
N1 N 0.4309(6) 0.0956(3) 0.4526(8) 0.0592(15) Uani 1 1 d .
N2 N 0.1642(7) 0.1263(4) 0.2771(8) 0.0664(17) Uani 1 1 d .
N3 N 0.5000 0.2316(5) 0.5000 0.069(3) Uani 1 2 d S
N4 N 0.2480(14) 0.0000 0.5359(15) 0.083(3) Uani 1 2 d S
N5 N 0.2788(12) 0.0000 0.1488(14) 0.074(3) Uani 1 2 d S
C1 C 0.0283(10) 0.1399(6) 0.1905(12) 0.086(3) Uani 1 1 d .
H1A H -0.0297 0.0928 0.1520 0.104 Uiso 1 1 calc R
C2 C -0.0312(11) 0.2198(8) 0.1545(15) 0.103(3) Uani 1 1 d .
H2A H -0.1265 0.2263 0.0941 0.123 Uiso 1 1 calc R
C3 C 0.0536(13) 0.2886(7) 0.2102(15) 0.105(4) Uani 1 1 d .
H3A H 0.0169 0.3432 0.1886 0.127 Uiso 1 1 calc R
C4 C 0.1943(11) 0.2767(5) 0.2988(12) 0.081(3) Uani 1 1 d .
H4A H 0.2536 0.3231 0.3369 0.097 Uiso 1 1 calc R
C5 C 0.2458(8) 0.1959(5) 0.3301(9) 0.061(2) Uani 1 1 d .
C6 C 0.3926(9) 0.1774(4) 0.4262(10) 0.0601(19) Uani 1 1 d .
C7 C 0.2608(19) 0.0000 0.650(2) 0.087(4) Uani 1 2 d S
C8 C 0.2857(14) 0.0000 0.0435(15) 0.068(3) Uani 1 2 d S
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'
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
C8 Au1 C7 175.8(6) 1_556 .
N1 Fe1 N1 91.6(3) . 6
N1 Fe1 N5 92.4(3) . .
N1 Fe1 N5 92.4(3) 6 .
N1 Fe1 N4 93.7(3) . .
N1 Fe1 N4 93.7(3) 6 .
N5 Fe1 N4 171.3(4) . .
N1 Fe1 N2 165.3(2) . 6
N1 Fe1 N2 73.7(2) 6 6
N5 Fe1 N2 88.3(2) . 6
N4 Fe1 N2 87.4(2) . 6
N1 Fe1 N2 73.7(2) . .
N1 Fe1 N2 165.3(2) 6 .
N5 Fe1 N2 88.3(2) . .
N4 Fe1 N2 87.4(2) . .
N2 Fe1 N2 120.9(4) 6 .
C6 N1 N1 106.2(4) . 2_656
C6 N1 Fe1 119.6(5) . .
N1 N1 Fe1 134.19(16) 2_656 .
C1 N2 C5 116.7(7) . .
C1 N2 Fe1 128.7(6) . .
C5 N2 Fe1 114.6(5) . .
C6 N3 C6 101.6(8) . 2_656
C7 N4 Fe1 165.3(15) . .
C8 N5 Fe1 176.3(13) . .
N2 C1 C2 123.8(10) . .
N2 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C3 C2 C1 118.1(10) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 119.4(10) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 119.3(10) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N2 C5 C4 122.7(8) . .
N2 C5 C6 114.3(6) . .
C4 C5 C6 123.0(8) . .
N1 C6 N3 113.1(7) . .
N1 C6 C5 117.8(7) . .
N3 C6 C5 129.1(6) . .
N4 C7 Au1 179.3(17) . .
N5 C8 Au1 175.3(14) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C8 1.977(12) 1_556
Au1 C7 1.995(16) .
Fe1 N1 2.098(6) .
Fe1 N1 2.098(6) 6
Fe1 N5 2.135(12) .
Fe1 N4 2.140(11) .
Fe1 N2 2.285(6) 6
Fe1 N2 2.285(6) .
N1 C6 1.340(9) .
N1 N1 1.344(12) 2_656
N2 C1 1.335(11) .
N2 C5 1.352(10) .
N3 C6 1.349(9) .
N3 C6 1.349(9) 2_656
N4 C7 1.124(18) .
N5 C8 1.149(17) .
C1 C2 1.385(14) .
C1 H1A 0.9300 .
C2 C3 1.360(16) .
C2 H2A 0.9300 .
C3 C4 1.378(15) .
C3 H3A 0.9300 .
C4 C5 1.365(11) .
C4 H4A 0.9300 .
C5 C6 1.454(11) .
C8 Au1 1.977(12) 1_554
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
N1 Fe1 N1 C6 179.4(4) 6 .
N5 Fe1 N1 C6 86.9(6) . .
N4 Fe1 N1 C6 -86.8(6) . .
N2 Fe1 N1 C6 179.4(8) 6 .
N2 Fe1 N1 C6 -0.6(5) . .
N1 Fe1 N1 N1 -2.3(11) 6 2_656
N5 Fe1 N1 N1 -94.8(10) . 2_656
N4 Fe1 N1 N1 91.5(10) . 2_656
N2 Fe1 N1 N1 -2.3(17) 6 2_656
N2 Fe1 N1 N1 177.7(10) . 2_656
N1 Fe1 N2 C1 -178.4(8) . .
N1 Fe1 N2 C1 -178.3(10) 6 .
N5 Fe1 N2 C1 88.6(8) . .
N4 Fe1 N2 C1 -83.8(8) . .
N2 Fe1 N2 C1 1.6(10) 6 .
N1 Fe1 N2 C5 0.3(5) . .
N1 Fe1 N2 C5 0.4(12) 6 .
N5 Fe1 N2 C5 -92.6(6) . .
N4 Fe1 N2 C5 95.0(6) . .
N2 Fe1 N2 C5 -179.7(4) 6 .
N1 Fe1 N4 C7 -45.91(16) . .
N1 Fe1 N4 C7 45.91(16) 6 .
N5 Fe1 N4 C7 180.000(16) . .
N2 Fe1 N4 C7 119.43(18) 6 .
N2 Fe1 N4 C7 -119.43(18) . .
N1 Fe1 N5 C8 45.84(16) . .
N1 Fe1 N5 C8 -45.84(16) 6 .
N4 Fe1 N5 C8 180.000(15) . .
N2 Fe1 N5 C8 -119.49(18) 6 .
N2 Fe1 N5 C8 119.49(18) . .
C5 N2 C1 C2 -0.6(13) . .
Fe1 N2 C1 C2 178.1(8) . .
N2 C1 C2 C3 0.3(18) . .
C1 C2 C3 C4 0.3(19) . .
C2 C3 C4 C5 -0.5(17) . .
C1 N2 C5 C4 0.3(11) . .
Fe1 N2 C5 C4 -178.6(6) . .
C1 N2 C5 C6 178.8(8) . .
Fe1 N2 C5 C6 -0.1(8) . .
C3 C4 C5 N2 0.2(13) . .
C3 C4 C5 C6 -178.1(10) . .
N1 N1 C6 N3 -0.1(10) 2_656 .
Fe1 N1 C6 N3 178.6(4) . .
N1 N1 C6 C5 -177.9(8) 2_656 .
Fe1 N1 C6 C5 0.8(9) . .
C6 N3 C6 N1 0.0(4) 2_656 .
C6 N3 C6 C5 177.5(11) 2_656 .
N2 C5 C6 N1 -0.5(11) . .
C4 C5 C6 N1 178.1(7) . .
N2 C5 C6 N3 -177.8(7) . .
C4 C5 C6 N3 0.7(13) . .
Fe1 N4 C7 Au1 180.0(2) . .
C8 Au1 C7 N4 0.0(3) 1_556 .
Fe1 N5 C8 Au1 180.000(19) . 1_554
