#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:24:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348284.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_4348284
loop_
_publ_author_name
'Ai, Pengfei'
'Mauro, Matteo'
'Gourlaouen, Christophe'
'Carrara, Serena'
'De Cola, Luisa'
'Tobon, Yeny'
'Giovanella, Umberto'
'Botta, Chiara'
'Danopoulos, Andreas A.'
'Braunstein, Pierre'
_publ_section_title
;
 Bonding, Luminescence, Metallophilicity in Linear Au3 and Au2Ag Chains
 Stabilized by Rigid Diphosphanyl NHC Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8527
_journal_page_last               8542
_journal_paper_doi               10.1021/acs.inorgchem.6b01095
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C21 H44 Au3 Cl2 N2 P2 S, C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C26 H50 Au3 Cl2 F3 N4 O3 P2 S2'
_chemical_formula_weight         1311.56
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.126(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2433(6)
_cell_length_b                   16.1714(10)
_cell_length_c                   12.1589(7)
_cell_measurement_reflns_used    6754
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.87
_cell_volume                     2013.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14771
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    11.263
_exptl_absorpt_correction_T_max  0.6028
_exptl_absorpt_correction_T_min  0.1651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.639
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5035
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0253
_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)+(0.0287P)²+4.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4281
_reflns_number_total             5035
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic6b01095_si_002.cif
_cod_data_source_block           pbpa130808
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4348284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
C1 C 0.2296(6) 0.2500 0.2138(5) 0.0166(11) Uani 1 2 d S
C2 C 0.1085(4) 0.2910(3) 0.3569(3) 0.0214(9) Uani 1 1 d .
H2 H 0.0655 0.3257 0.4077 0.026 Uiso 1 1 calc R
C3 C 0.3216(4) 0.4619(3) 0.3321(4) 0.0245(9) Uani 1 1 d .
C4 C 0.2766(6) 0.4538(4) 0.4510(4) 0.0409(13) Uani 1 1 d .
H4A H 0.2608 0.3954 0.4678 0.061 Uiso 1 1 calc R
H4B H 0.1958 0.4852 0.4601 0.061 Uiso 1 1 calc R
H4C H 0.3444 0.4755 0.5011 0.061 Uiso 1 1 calc R
C5 C 0.3441(5) 0.5536(3) 0.3037(5) 0.0376(12) Uani 1 1 d .
H5A H 0.4179 0.5749 0.3476 0.056 Uiso 1 1 calc R
H5B H 0.2654 0.5854 0.3200 0.056 Uiso 1 1 calc R
H5C H 0.3632 0.5587 0.2253 0.056 Uiso 1 1 calc R
C6 C 0.4502(5) 0.4155(3) 0.3163(5) 0.0347(12) Uani 1 1 d .
H6A H 0.5166 0.4370 0.3678 0.052 Uiso 1 1 calc R
H6B H 0.4793 0.4233 0.2407 0.052 Uiso 1 1 calc R
H6C H 0.4369 0.3564 0.3302 0.052 Uiso 1 1 calc R
C7 C 0.0369(4) 0.4652(3) 0.2256(4) 0.0220(9) Uani 1 1 d .
C8 C -0.0233(5) 0.4867(3) 0.3365(4) 0.0321(11) Uani 1 1 d .
H8A H -0.1122 0.5077 0.3242 0.048 Uiso 1 1 calc R
H8B H 0.0299 0.5291 0.3735 0.048 Uiso 1 1 calc R
H8C H -0.0261 0.4370 0.3825 0.048 Uiso 1 1 calc R
C9 C 0.0446(5) 0.5456(3) 0.1576(4) 0.0302(10) Uani 1 1 d .
H9A H 0.0872 0.5341 0.0877 0.045 Uiso 1 1 calc R
H9B H 0.0952 0.5870 0.1989 0.045 Uiso 1 1 calc R
H9C H -0.0438 0.5666 0.1429 0.045 Uiso 1 1 calc R
C10 C -0.0503(5) 0.4039(3) 0.1629(4) 0.0308(11) Uani 1 1 d .
H10A H -0.0623 0.3542 0.2077 0.046 Uiso 1 1 calc R
H10B H -0.0090 0.3888 0.0937 0.046 Uiso 1 1 calc R
H10C H -0.1353 0.4294 0.1471 0.046 Uiso 1 1 calc R
C11 C 0.6470(5) 0.1648(3) 0.0276(6) 0.0524(17) Uani 1 1 d .
H11A H 0.6609 0.1674 0.1075 0.079 Uiso 1 1 calc R
H11B H 0.7314 0.1678 -0.0088 0.079 Uiso 1 1 calc R
H11C H 0.6036 0.1127 0.0081 0.079 Uiso 1 1 calc R
C12 C 0.7424(8) 0.2500 0.4670(7) 0.0409(18) Uani 1 2 d S
C13 C 0.0449(8) 0.2500 0.8923(8) 0.0422(19) Uani 1 2 d SD
C14 C 0.1376(10) 0.2500 0.8015(9) 0.050(2) Uani 1 2 d S
C15 C 0.4095(8) 0.2500 0.5966(8) 0.047(2) Uani 1 2 d S
C16 C 0.4667(9) 0.2500 0.7064(8) 0.045(2) Uani 1 2 d SD
N1 N 0.1834(3) 0.3172(2) 0.2685(3) 0.0187(7) Uani 1 1 d .
N2 N -0.0285(10) 0.2500 0.9612(8) 0.068(2) Uani 1 2 d S
N3 N 0.3650(9) 0.2500 0.5095(9) 0.075(3) Uani 1 2 d S
O1 O 0.9349(4) 0.3249(2) 0.5585(3) 0.0412(9) Uani 1 1 d .
O2 O 0.7881(5) 0.2500 0.6769(4) 0.0383(12) Uani 1 2 d S
F1 F 0.6661(4) 0.3159(3) 0.4729(4) 0.0701(12) Uani 1 1 d .
F2 F 0.7976(6) 0.2500 0.3688(4) 0.0682(17) Uani 1 2 d S
P1 P 0.20560(11) 0.42000(6) 0.22746(9) 0.0170(2) Uani 1 1 d .
S1 S 0.54644(16) 0.2500 -0.01644(15) 0.0290(4) Uani 1 2 d S
S2 S 0.86360(17) 0.2500 0.57836(14) 0.0272(3) Uani 1 2 d S
Au1 Au 0.37033(2) 0.2500 0.099600(19) 0.01834(6) Uani 1 2 d S
Au2 Au 0.285343(16) 0.422766(10) 0.057142(13) 0.02047(5) Uani 1 1 d .
Cl1 Cl 0.35730(13) 0.43625(8) -0.11912(10) 0.0332(3) Uani 1 1 d .
H16A H 0.444(7) 0.199(3) 0.744(5) 0.08(2) Uiso 1 1 d D
H16B H 0.561(2) 0.2500 0.699(7) 0.05(3) Uiso 1 2 d SD
H14B H 0.222(7) 0.2500 0.828(12) 0.28(13) Uiso 1 2 d SD
H14A H 0.124(12) 0.200(8) 0.748(10) 0.19(5) Uiso 1 1 d 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'
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'
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 C1 N1 105.6(5) . 4_565
N1 C1 Au1 126.5(3) . .
N1 C1 Au1 126.5(3) 4_565 .
C2 C2 N1 107.6(2) 4_565 .
C2 C2 H2 126.2 4_565 .
N1 C2 H2 126.2 . .
C6 C3 C4 110.6(4) . .
C6 C3 C5 108.1(4) . .
C4 C3 C5 110.1(4) . .
C6 C3 P1 106.0(3) . .
C4 C3 P1 114.6(3) . .
C5 C3 P1 107.1(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C10 C7 C8 110.2(4) . .
C10 C7 C9 108.3(4) . .
C8 C7 C9 107.8(4) . .
C10 C7 P1 106.4(3) . .
C8 C7 P1 117.6(3) . .
C9 C7 P1 106.1(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
S1 C11 H11A 109.5 . .
S1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
S1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
F1 C12 F1 107.2(7) 4_565 .
F1 C12 F2 108.1(5) 4_565 .
F1 C12 F2 108.1(5) . .
F1 C12 S2 110.8(4) 4_565 .
F1 C12 S2 110.8(4) . .
F2 C12 S2 111.8(6) . .
N2 C13 C14 178.8(10) . .
C13 C14 H14B 111(7) . .
C13 C14 H14A 113(7) . .
H14B C14 H14A 109(6) . .
N3 C15 C16 179.5(11) . .
C15 C16 H16A 110(4) . .
C15 C16 H16B 107(6) . .
H16A C16 H16B 107(5) . .
C1 N1 C2 109.6(4) . .
C1 N1 P1 124.7(3) . .
C2 N1 P1 125.6(3) . .
N1 P1 C3 103.69(19) . .
N1 P1 C7 104.39(18) . .
C3 P1 C7 116.4(2) . .
N1 P1 Au2 109.49(12) . .
C3 P1 Au2 112.76(15) . .
C7 P1 Au2 109.48(14) . .
C11 S1 C11 100.2(4) 4_565 .
C11 S1 Au1 105.5(2) 4_565 .
C11 S1 Au1 105.5(2) . .
O1 S2 O1 114.8(3) . 4_565
O1 S2 O2 115.02(19) . .
O1 S2 O2 115.02(19) 4_565 .
O1 S2 C12 102.5(2) . .
O1 S2 C12 102.5(2) 4_565 .
O2 S2 C12 104.5(4) . .
C1 Au1 S1 174.22(16) . .
C1 Au1 Au2 84.77(5) . 4_565
S1 Au1 Au2 97.096(16) . 4_565
C1 Au1 Au2 84.77(5) . .
S1 Au1 Au2 97.096(16) . .
Au2 Au1 Au2 140.491(11) 4_565 .
P1 Au2 Cl1 175.00(4) . .
P1 Au2 Au1 86.07(3) . .
Cl1 Au2 Au1 98.84(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.363(5) .
C1 N1 1.363(5) 4_565
C1 Au1 2.021(6) .
C2 C2 1.326(8) 4_565
C2 N1 1.398(5) .
C2 H2 0.9500 .
C3 C6 1.531(7) .
C3 C4 1.531(7) .
C3 C5 1.541(6) .
C3 P1 1.852(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C10 1.528(6) .
C7 C8 1.533(6) .
C7 C9 1.543(6) .
C7 P1 1.877(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 S1 1.795(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 F1 1.324(6) 4_565
C12 F1 1.324(6) .
C12 F2 1.332(10) .
C12 S2 1.819(8) .
C13 N2 1.137(12) .
C13 C14 1.470(13) .
C14 H14B 0.92(11) .
C14 H14A 1.04(13) .
C15 N3 1.145(12) .
C15 C16 1.447(13) .
C16 H16A 0.98(2) .
C16 H16B 0.97(2) .
N1 P1 1.752(4) .
O1 S2 1.438(4) .
O2 S2 1.439(5) .
P1 Au2 2.2415(11) .
S1 C11 1.795(5) 4_565
S1 Au1 2.3119(17) .
S2 O1 1.438(4) 4_565
Au1 Au2 2.9686(2) 4_565
Au1 Au2 2.9686(2) .
Au2 Cl1 2.2904(12) .
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 C1 N1 C2 0.0(6) 4_565 .
Au1 C1 N1 C2 -167.0(4) . .
N1 C1 N1 P1 -175.90(16) 4_565 .
Au1 C1 N1 P1 17.1(6) . .
C2 C2 N1 C1 0.0(4) 4_565 .
C2 C2 N1 P1 175.8(2) 4_565 .
C1 N1 P1 C3 -109.5(4) . .
C2 N1 P1 C3 75.2(4) . .
C1 N1 P1 C7 128.1(4) . .
C2 N1 P1 C7 -47.1(4) . .
C1 N1 P1 Au2 11.0(4) . .
C2 N1 P1 Au2 -164.2(3) . .
C6 C3 P1 N1 66.1(4) . .
C4 C3 P1 N1 -56.2(4) . .
C5 C3 P1 N1 -178.6(3) . .
C6 C3 P1 C7 -179.9(3) . .
C4 C3 P1 C7 57.8(4) . .
C5 C3 P1 C7 -64.6(4) . .
C6 C3 P1 Au2 -52.2(3) . .
C4 C3 P1 Au2 -174.5(3) . .
C5 C3 P1 Au2 63.1(4) . .
C10 C7 P1 N1 -48.0(3) . .
C8 C7 P1 N1 76.0(4) . .
C9 C7 P1 N1 -163.2(3) . .
C10 C7 P1 C3 -161.6(3) . .
C8 C7 P1 C3 -37.5(4) . .
C9 C7 P1 C3 83.2(3) . .
C10 C7 P1 Au2 69.1(3) . .
C8 C7 P1 Au2 -166.8(3) . .
C9 C7 P1 Au2 -46.1(3) . .
F1 C12 S2 O1 -179.7(5) 4_565 .
F1 C12 S2 O1 -60.9(6) . .
F2 C12 S2 O1 59.69(18) . .
F1 C12 S2 O1 60.9(6) 4_565 4_565
F1 C12 S2 O1 179.7(5) . 4_565
F2 C12 S2 O1 -59.69(18) . 4_565
F1 C12 S2 O2 -59.4(5) 4_565 .
F1 C12 S2 O2 59.4(5) . .
F2 C12 S2 O2 180.000(1) . .
N1 C1 Au1 Au2 -168.7(4) . 4_565
N1 C1 Au1 Au2 26.9(4) 4_565 4_565
N1 C1 Au1 Au2 -26.9(4) . .
N1 C1 Au1 Au2 168.7(4) 4_565 .
C11 S1 Au1 Au2 -161.3(2) 4_565 4_565
C11 S1 Au1 Au2 -55.7(2) . 4_565
C11 S1 Au1 Au2 55.7(2) 4_565 .
C11 S1 Au1 Au2 161.3(2) . .
N1 P1 Au2 Au1 -20.57(13) . .
C3 P1 Au2 Au1 94.31(16) . .
C7 P1 Au2 Au1 -134.44(15) . .
C1 Au1 Au2 P1 22.36(15) . .
S1 Au1 Au2 P1 -152.13(5) . .
Au2 Au1 Au2 P1 97.59(3) 4_565 .
C1 Au1 Au2 Cl1 -156.72(15) . .
S1 Au1 Au2 Cl1 28.79(6) . .
Au2 Au1 Au2 Cl1 -81.49(4) 4_565 .
