#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/19/7101936.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_7101936
loop_
_publ_author_name
'Teo, Peili'
'Koh, L L'
'Hor, T S Andy'
_publ_section_title
;
 Assembly of gold rings and chains with pyridyl carboxylate as
 directional spacer.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2225
_journal_page_last               2227
_journal_paper_doi               10.1039/b618309c
_journal_year                    2007
_chemical_formula_sum            'C49 H39 Au2 Cl3 F6 Fe N2 O10 P2 S2'
_chemical_formula_weight         1612.02
_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                 91.555(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.596(3)
_cell_length_b                   15.116(6)
_cell_length_c                   21.344(8)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2772.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      243(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18428
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    5.892
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                3886
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618309c.txt
_cod_data_source_block           6334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7101936
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.88667(4) 0.56888(2) 0.620935(14) 0.04176(13) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0479(5) Uani 1 2 d S . .
P1 P 0.7994(2) 0.64436(15) 0.53659(9) 0.0343(5) Uani 1 1 d . . .
N1 N 0.9694(9) 0.4935(5) 0.6966(3) 0.0449(19) Uani 1 1 d . . .
O1 O 0.8876(9) 0.2348(5) 0.8185(3) 0.077(2) Uani 1 1 d . . .
O2 O 0.7208(8) 0.2777(5) 0.7433(3) 0.064(2) Uani 1 1 d . . .
H2 H 0.6737 0.2327 0.7544 0.096 Uiso 1 1 calc R . .
C1 C 1.1061(15) 0.5100(8) 0.7253(5) 0.081(4) Uani 1 1 d . . .
H1 H 1.1645 0.5593 0.7129 0.097 Uiso 1 1 calc R . .
C2 C 1.1627(17) 0.4571(10) 0.7719(7) 0.117(6) Uani 1 1 d . . .
H2A H 1.2607 0.4687 0.7908 0.141 Uiso 1 1 calc R . .
C3 C 1.0739(15) 0.3851(9) 0.7919(5) 0.085(4) Uani 1 1 d . . .
H3 H 1.1093 0.3495 0.8254 0.102 Uiso 1 1 calc R . .
C4 C 0.9374(11) 0.3676(6) 0.7622(4) 0.047(2) Uani 1 1 d . . .
C5 C 0.8864(12) 0.4233(6) 0.7160(4) 0.046(2) Uani 1 1 d . . .
H5 H 0.7887 0.4124 0.6967 0.056 Uiso 1 1 calc R . .
C6 C 0.8469(12) 0.2884(7) 0.7792(4) 0.050(2) Uani 1 1 d . . .
C7 C 0.6907(10) 0.5754(6) 0.4826(4) 0.041(2) Uani 1 1 d . . .
C8 C 0.5666(11) 0.5979(7) 0.4402(4) 0.053(3) Uani 1 1 d . . .
H8 H 0.5176 0.6570 0.4360 0.064 Uiso 1 1 calc R . .
C9 C 0.5253(15) 0.5219(10) 0.4047(4) 0.078(4) Uani 1 1 d . . .
H9 H 0.4418 0.5183 0.3720 0.093 Uiso 1 1 calc R . .
C10 C 0.6226(15) 0.4514(9) 0.4254(5) 0.077(4) Uani 1 1 d . . .
H10 H 0.6193 0.3899 0.4095 0.093 Uiso 1 1 calc R . .
C11 C 0.7251(12) 0.4843(7) 0.4730(4) 0.052(2) Uani 1 1 d . . .
H11 H 0.8067 0.4498 0.4958 0.063 Uiso 1 1 calc R . .
C1A C 0.6823(9) 0.7402(6) 0.5540(4) 0.039(2) Uani 1 1 d . . .
C2A C 0.6588(13) 0.8064(7) 0.5098(5) 0.069(3) Uani 1 1 d . . .
H2A1 H 0.7038 0.8008 0.4704 0.083 Uiso 1 1 calc R . .
C3A C 0.5725(17) 0.8789(9) 0.5222(6) 0.097(5) Uani 1 1 d . . .
H3A H 0.5506 0.9202 0.4902 0.116 Uiso 1 1 calc R . .
C4A C 0.5152(13) 0.8929(9) 0.5827(5) 0.075(3) Uani 1 1 d . . .
H4A H 0.4638 0.9456 0.5930 0.090 Uiso 1 1 calc R . .
C5A C 0.5369(12) 0.8269(8) 0.6261(5) 0.063(3) Uani 1 1 d . . .
H5A H 0.4953 0.8337 0.6661 0.076 Uiso 1 1 calc R . .
C6A C 0.6186(10) 0.7505(7) 0.6128(4) 0.049(2) Uani 1 1 d . . .
H6A H 0.6308 0.7059 0.6432 0.059 Uiso 1 1 calc R . .
C1B C 0.9599(10) 0.6873(6) 0.4932(3) 0.038(2) Uani 1 1 d . . .
C2B C 1.0868(10) 0.7192(7) 0.5260(4) 0.053(3) Uani 1 1 d . . .
H2B H 1.0897 0.7163 0.5700 0.064 Uiso 1 1 calc R . .
C3B C 1.2115(12) 0.7559(8) 0.4951(5) 0.073(3) Uani 1 1 d . . .
H3B H 1.2994 0.7763 0.5179 0.087 Uiso 1 1 calc R . .
C4B C 1.2051(12) 0.7624(8) 0.4298(5) 0.069(3) Uani 1 1 d . . .
H4B H 1.2883 0.7867 0.4079 0.083 Uiso 1 1 calc R . .
C5B C 1.0742(14) 0.7323(8) 0.3985(5) 0.069(3) Uani 1 1 d . . .
H5B H 1.0660 0.7394 0.3548 0.082 Uiso 1 1 calc R . .
C6B C 0.9560(11) 0.6925(7) 0.4288(4) 0.051(3) Uani 1 1 d . . .
H6B H 0.8714 0.6686 0.4057 0.062 Uiso 1 1 calc R . .
S1 S 0.4601(4) 0.0944(2) 0.71851(15) 0.0685(8) Uani 1 1 d . . .
O3 O 0.5481(13) 0.0949(8) 0.6596(5) 0.134(4) Uani 1 1 d . . .
O4 O 0.5410(10) 0.1406(6) 0.7660(3) 0.082(2) Uani 1 1 d . . .
O5 O 0.3990(11) 0.0121(7) 0.7303(5) 0.122(4) Uani 1 1 d . . .
C12 C 0.3035(17) 0.1678(12) 0.6961(6) 0.088(4) Uani 1 1 d . . .
F1 F 0.3491(13) 0.2436(7) 0.6801(5) 0.164(5) Uani 1 1 d . . .
F2 F 0.2187(12) 0.1351(10) 0.6490(5) 0.177(5) Uani 1 1 d . . .
F3 F 0.2053(10) 0.1745(7) 0.7420(4) 0.139(4) Uani 1 1 d . . .
C1S C 0.0087(15) 0.4518(14) 0.0386(7) 0.19(3) Uiso 0.50 1 d PD A -1
H1S H 0.0403 0.3891 0.0430 0.232 Uiso 0.50 1 calc PR A -1
Cl3 Cl -0.007(2) 0.4887(15) -0.0398(6) 0.215(7) Uani 0.50 1 d PD A -1
Cl2 Cl 0.1433(11) 0.5276(8) 0.0727(6) 0.151(4) Uani 0.50 1 d PD A -1
Cl1 Cl -0.1699(11) 0.4774(7) 0.0742(6) 0.157(4) Uani 0.50 1 d PD A -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N1 Au1 P1 177.3(2) . .
C7 Fe1 C7 179.997(1) 3_666 .
C7 Fe1 C8 139.3(3) 3_666 .
C7 Fe1 C8 40.7(3) . .
C7 Fe1 C8 40.7(3) 3_666 3_666
C7 Fe1 C8 139.3(3) . 3_666
C8 Fe1 C8 179.997(2) . 3_666
C7 Fe1 C11 40.8(4) 3_666 3_666
C7 Fe1 C11 139.2(4) . 3_666
C8 Fe1 C11 112.0(4) . 3_666
C8 Fe1 C11 68.0(4) 3_666 3_666
C7 Fe1 C11 139.2(4) 3_666 .
C7 Fe1 C11 40.8(4) . .
C8 Fe1 C11 68.0(4) . .
C8 Fe1 C11 112.0(4) 3_666 .
C11 Fe1 C11 179.998(2) 3_666 .
C7 Fe1 C10 111.8(4) 3_666 .
C7 Fe1 C10 68.2(4) . .
C8 Fe1 C10 67.6(5) . .
C8 Fe1 C10 112.4(5) 3_666 .
C11 Fe1 C10 139.7(4) 3_666 .
C11 Fe1 C10 40.3(4) . .
C7 Fe1 C10 68.2(4) 3_666 3_666
C7 Fe1 C10 111.8(4) . 3_666
C8 Fe1 C10 112.4(5) . 3_666
C8 Fe1 C10 67.6(5) 3_666 3_666
C11 Fe1 C10 40.3(4) 3_666 3_666
C11 Fe1 C10 139.7(4) . 3_666
C10 Fe1 C10 179.998(3) . 3_666
C7 Fe1 C9 111.9(4) 3_666 .
C7 Fe1 C9 68.1(4) . .
C8 Fe1 C9 40.1(4) . .
C8 Fe1 C9 139.9(4) 3_666 .
C11 Fe1 C9 112.4(5) 3_666 .
C11 Fe1 C9 67.6(5) . .
C10 Fe1 C9 40.0(5) . .
C10 Fe1 C9 140.0(5) 3_666 .
C7 Fe1 C9 68.1(4) 3_666 3_666
C7 Fe1 C9 111.9(4) . 3_666
C8 Fe1 C9 139.9(4) . 3_666
C8 Fe1 C9 40.1(4) 3_666 3_666
C11 Fe1 C9 67.6(5) 3_666 3_666
C11 Fe1 C9 112.4(5) . 3_666
C10 Fe1 C9 140.0(5) . 3_666
C10 Fe1 C9 40.0(5) 3_666 3_666
C9 Fe1 C9 179.998(3) . 3_666
C7 P1 C1B 105.7(4) . .
C7 P1 C1A 108.3(4) . .
C1B P1 C1A 104.8(4) . .
C7 P1 Au1 112.1(3) . .
C1B P1 Au1 110.6(3) . .
C1A P1 Au1 114.7(3) . .
C1 N1 C5 118.2(8) . .
C1 N1 Au1 122.0(7) . .
C5 N1 Au1 119.7(6) . .
N1 C1 C2 121.3(11) . .
C1 C2 C3 119.5(12) . .
C4 C3 C2 119.0(10) . .
C3 C4 C5 118.7(10) . .
C3 C4 C6 120.1(9) . .
C5 C4 C6 121.2(9) . .
N1 C5 C4 123.1(9) . .
O1 C6 O2 122.5(10) . .
O1 C6 C4 124.6(9) . .
O2 C6 C4 112.7(8) . .
C8 C7 C11 107.2(8) . .
C8 C7 P1 129.6(8) . .
C11 C7 P1 123.2(7) . .
C8 C7 Fe1 69.9(5) . .
C11 C7 Fe1 69.9(5) . .
P1 C7 Fe1 127.9(4) . .
C9 C8 C7 108.6(10) . .
C9 C8 Fe1 71.1(6) . .
C7 C8 Fe1 69.3(5) . .
C8 C9 C10 107.9(10) . .
C8 C9 Fe1 68.8(5) . .
C10 C9 Fe1 69.6(6) . .
C11 C10 C9 108.0(11) . .
C11 C10 Fe1 69.1(6) . .
C9 C10 Fe1 70.4(7) . .
C10 C11 C7 108.3(10) . .
C10 C11 Fe1 70.6(6) . .
C7 C11 Fe1 69.3(5) . .
C2A C1A C6A 118.6(9) . .
C2A C1A P1 120.7(7) . .
C6A C1A P1 120.7(7) . .
C3A C2A C1A 121.5(10) . .
C2A C3A C4A 120.4(11) . .
C5A C4A C3A 117.7(11) . .
C4A C5A C6A 121.9(10) . .
C5A C6A C1A 119.5(9) . .
C2B C1B C6B 119.2(8) . .
C2B C1B P1 118.3(6) . .
C6B C1B P1 122.4(7) . .
C1B C2B C3B 120.8(9) . .
C2B C3B C4B 119.5(10) . .
C5B C4B C3B 118.2(9) . .
C6B C5B C4B 121.9(10) . .
C5B C6B C1B 120.2(10) . .
O5 S1 O4 120.2(6) . .
O5 S1 O3 111.4(7) . .
O4 S1 O3 110.9(6) . .
O5 S1 C12 108.6(7) . .
O4 S1 C12 103.8(7) . .
O3 S1 C12 99.6(6) . .
F1 C12 F3 110.0(15) . .
F1 C12 F2 107.6(12) . .
F3 C12 F2 104.1(13) . .
F1 C12 S1 113.4(11) . .
F3 C12 S1 109.9(8) . .
F2 C12 S1 111.4(12) . .
Cl3 C1S Cl2 102.5(14) . .
Cl3 C1S Cl1 107.0(12) . .
Cl2 C1S Cl1 104.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N1 2.086(7) .
Au1 P1 2.243(2) .
Fe1 C7 2.039(8) 3_666
Fe1 C7 2.039(8) .
Fe1 C8 2.047(9) .
Fe1 C8 2.047(9) 3_666
Fe1 C11 2.048(10) 3_666
Fe1 C11 2.048(10) .
Fe1 C10 2.068(11) .
Fe1 C10 2.068(11) 3_666
Fe1 C9 2.077(10) .
Fe1 C9 2.077(10) 3_666
P1 C7 1.797(9) .
P1 C1B 1.803(8) .
P1 C1A 1.809(9) .
N1 C1 1.334(13) .
N1 C5 1.350(11) .
O1 C6 1.211(11) .
O2 C6 1.321(11) .
C1 C2 1.357(16) .
C2 C3 1.402(17) .
C3 C4 1.344(14) .
C4 C5 1.359(12) .
C4 C6 1.479(13) .
C7 C8 1.422(12) .
C7 C11 1.424(13) .
C8 C9 1.415(15) .
C9 C10 1.418(17) .
C10 C11 1.417(14) .
C1A C2A 1.386(13) .
C1A C6A 1.390(10) .
C2A C3A 1.353(15) .
C3A C4A 1.411(15) .
C4A C5A 1.370(15) .
C5A C6A 1.386(13) .
C1B C2B 1.368(12) .
C1B C6B 1.376(11) .
C2B C3B 1.390(13) .
C3B C4B 1.395(14) .
C4B C5B 1.370(15) .
C5B C6B 1.359(14) .
S1 O5 1.377(10) .
S1 O4 1.400(8) .
S1 O3 1.484(9) .
S1 C12 1.799(14) .
C12 F1 1.261(17) .
C12 F3 1.315(13) .
C12 F2 1.321(17) .
C1S Cl3 1.765(10) .
C1S Cl2 1.770(10) .
C1S Cl1 1.774(10) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139179997
