#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/00/4340016.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_4340016
loop_
_publ_author_name
'Streitberger, Markus'
'Schmied, Andy'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Selective formation of gold(i) bis-phospholane macrocycles, polymeric
 chains, and nanotubes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6794
_journal_page_last               6804
_journal_paper_doi               10.1021/ic5006055
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C40 H80 Au2 Cl6 P4'
_chemical_formula_weight         1291.55
_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_date             2014-02-03T14:14:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.647(3)
_cell_angle_beta                 95.928(3)
_cell_angle_gamma                101.720(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4790(4)
_cell_length_b                   11.7540(5)
_cell_length_c                   12.0180(4)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.4772
_cell_measurement_theta_min      3.0198
_cell_volume                     1269.47(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX  (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0105279
_diffrn_orient_matrix_UB_12      -0.0331092
_diffrn_orient_matrix_UB_13      -0.0576923
_diffrn_orient_matrix_UB_21      -0.0302495
_diffrn_orient_matrix_UB_22      -0.0527
_diffrn_orient_matrix_UB_23      0.0175101
_diffrn_orient_matrix_UB_31      -0.0703577
_diffrn_orient_matrix_UB_32      0.0116178
_diffrn_orient_matrix_UB_33      -0.0089725
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8756
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    6.24
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                4282
_reflns_number_total             4659
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5006055_si_003.cif
_cod_data_source_block           x1614fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4340012--4340022.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340016
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
Au1 Au 0.597373(16) 0.709330(14) 0.704705(13) 0.02093(6) Uani 1 1 d .
Cl1 Cl 0.81738(10) 0.59661(10) 0.60105(9) 0.0269(2) Uani 1 1 d .
Cl2 Cl 0.97585(13) 0.68333(12) 0.27895(10) 0.0409(3) Uani 1 1 d .
Cl3 Cl 0.77035(13) 0.45046(12) 0.22924(12) 0.0481(3) Uani 1 1 d .
P1 P 0.69519(10) 0.69948(10) 0.88415(9) 0.0183(2) Uani 1 1 d .
P2 P 0.49161(10) 0.73169(9) 0.53218(8) 0.0177(2) Uani 1 1 d .
C1 C 0.6507(4) 0.5523(4) 0.9170(4) 0.0240(9) Uani 1 1 d .
H1A H 0.6354 0.5589 0.9981 0.029 Uiso 1 1 calc R
H1B H 0.562 0.5012 0.8663 0.029 Uiso 1 1 calc R
C2 C 0.7855(4) 0.5021(4) 0.8942(4) 0.0286(10) Uani 1 1 d .
H2A H 0.7878 0.4345 0.9313 0.034 Uiso 1 1 calc R
H2B H 0.7842 0.4739 0.8106 0.034 Uiso 1 1 calc R
C3 C 0.9170(5) 0.6044(4) 0.9452(4) 0.0309(11) Uani 1 1 d .
H3A H 1.0064 0.5827 0.9207 0.037 Uiso 1 1 calc R
H3B H 0.9286 0.6214 1.0301 0.037 Uiso 1 1 calc R
C4 C 0.8935(4) 0.7144(4) 0.9033(3) 0.0234(9) Uani 1 1 d .
H4A H 0.9312 0.7164 0.8297 0.028 Uiso 1 1 calc R
H4B H 0.9435 0.7884 0.9608 0.028 Uiso 1 1 calc R
C5 C 0.5102(4) 0.6227(4) 0.4051(3) 0.0213(9) Uani 1 1 d .
H5A H 0.5783 0.574 0.4256 0.026 Uiso 1 1 calc R
H5B H 0.4145 0.569 0.3699 0.026 Uiso 1 1 calc R
C6 C 0.5703(5) 0.6979(4) 0.3227(4) 0.0310(11) Uani 1 1 d .
H6A H 0.623 0.6529 0.2692 0.037 Uiso 1 1 calc R
H6B H 0.4895 0.7178 0.277 0.037 Uiso 1 1 calc R
C7 C 0.6733(5) 0.8115(4) 0.3945(4) 0.0328(11) Uani 1 1 d .
H7A H 0.7013 0.869 0.3463 0.039 Uiso 1 1 calc R
H7B H 0.7627 0.7934 0.43 0.039 Uiso 1 1 calc R
C8 C 0.5888(4) 0.8630(4) 0.4876(4) 0.0257(10) Uani 1 1 d .
H8A H 0.5194 0.9052 0.4561 0.031 Uiso 1 1 calc R
H8B H 0.6563 0.9192 0.5532 0.031 Uiso 1 1 calc R
C9 C 0.6537(4) 0.8036(4) 1.0046(3) 0.0233(9) Uani 1 1 d .
H9A H 0.6949 0.7882 1.0777 0.028 Uiso 1 1 calc R
H9B H 0.7002 0.8863 1.0022 0.028 Uiso 1 1 calc R
C10 C 0.4885(4) 0.7912(4) 1.0008(3) 0.0237(10) Uani 1 1 d .
H10A H 0.4472 0.8034 0.9262 0.028 Uiso 1 1 calc R
H10B H 0.4429 0.7091 1.0056 0.028 Uiso 1 1 calc R
C11 C 0.4500(4) 0.8798(4) 1.0978(3) 0.0241(10) Uani 1 1 d .
H11A H 0.4846 0.8635 1.1723 0.029 Uiso 1 1 calc R
H11B H 0.5017 0.9616 1.0967 0.029 Uiso 1 1 calc R
C12 C 0.2877(4) 0.8740(4) 1.0889(4) 0.0258(10) Uani 1 1 d .
H12A H 0.2347 0.7901 1.0801 0.031 Uiso 1 1 calc R
H12B H 0.2553 0.9005 1.0194 0.031 Uiso 1 1 calc R
C13 C -0.2485(4) 1.0483(4) 0.8058(3) 0.0252(10) Uani 1 1 d .
H13A H -0.3153 0.9683 0.7888 0.03 Uiso 1 1 calc R
H13B H -0.2653 1.0838 0.739 0.03 Uiso 1 1 calc R
C14 C -0.0922(4) 1.0331(4) 0.8182(4) 0.0254(10) Uani 1 1 d .
H14A H -0.0249 1.1129 0.8376 0.03 Uiso 1 1 calc R
H14B H -0.076 0.9945 0.8829 0.03 Uiso 1 1 calc R
C15 C -0.0557(4) 0.9590(4) 0.7106(4) 0.0252(10) Uani 1 1 d .
H15A H -0.1288 0.8819 0.6873 0.03 Uiso 1 1 calc R
H15B H -0.0637 1.0013 0.6477 0.03 Uiso 1 1 calc R
C16 C 0.0950(4) 0.9341(4) 0.7250(3) 0.0234(9) Uani 1 1 d .
H16A H 0.1035 0.8918 0.7879 0.028 Uiso 1 1 calc R
H16B H 0.1685 1.0108 0.7473 0.028 Uiso 1 1 calc R
C17 C 0.1277(4) 0.8587(4) 0.6155(3) 0.0246(10) Uani 1 1 d .
H17A H 0.0557 0.7811 0.5945 0.03 Uiso 1 1 calc R
H17B H 0.1159 0.8999 0.5521 0.03 Uiso 1 1 calc R
C18 C 0.2802(4) 0.8361(4) 0.6277(3) 0.0237(10) Uani 1 1 d .
H18A H 0.2981 0.8078 0.6989 0.028 Uiso 1 1 calc R
H18B H 0.3522 0.9121 0.6351 0.028 Uiso 1 1 calc R
C19 C 0.3026(4) 0.7436(4) 0.5249(3) 0.0224(9) Uani 1 1 d .
H19A H 0.2726 0.7665 0.4528 0.027 Uiso 1 1 calc R
H19B H 0.2398 0.6647 0.5235 0.027 Uiso 1 1 calc R
C20 C 0.9158(5) 0.5521(4) 0.3276(4) 0.0321(11) Uani 1 1 d .
H20A H 0.8832 0.5734 0.4032 0.038 Uiso 1 1 calc R
H20B H 0.9981 0.5133 0.338 0.038 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
P1 Au1 P2 175.32(3) . .
C1 P1 C9 106.1(2) . .
C1 P1 C4 95.63(19) . .
C9 P1 C4 107.75(18) . .
C1 P1 Au1 115.35(13) . .
C9 P1 Au1 115.80(13) . .
C4 P1 Au1 114.08(14) . .
C19 P2 C5 109.12(18) . .
C19 P2 C8 105.6(2) . .
C5 P2 C8 95.4(2) . .
C19 P2 Au1 115.63(14) . .
C5 P2 Au1 115.44(14) . .
C8 P2 Au1 113.38(13) . .
C2 C1 P1 103.5(3) . .
C2 C1 H1A 111.1 . .
P1 C1 H1A 111.1 . .
C2 C1 H1B 111.1 . .
P1 C1 H1B 111.1 . .
H1A C1 H1B 109 . .
C3 C2 C1 106.1(3) . .
C3 C2 H2A 110.5 . .
C1 C2 H2A 110.5 . .
C3 C2 H2B 110.5 . .
C1 C2 H2B 110.5 . .
H2A C2 H2B 108.7 . .
C2 C3 C4 108.5(3) . .
C2 C3 H3A 110 . .
C4 C3 H3A 110 . .
C2 C3 H3B 110 . .
C4 C3 H3B 110 . .
H3A C3 H3B 108.4 . .
C3 C4 P1 105.2(3) . .
C3 C4 H4A 110.7 . .
P1 C4 H4A 110.7 . .
C3 C4 H4B 110.7 . .
P1 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
C6 C5 P2 104.9(3) . .
C6 C5 H5A 110.8 . .
P2 C5 H5A 110.8 . .
C6 C5 H5B 110.8 . .
P2 C5 H5B 110.8 . .
H5A C5 H5B 108.9 . .
C7 C6 C5 107.9(4) . .
C7 C6 H6A 110.1 . .
C5 C6 H6A 110.1 . .
C7 C6 H6B 110.1 . .
C5 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
C6 C7 C8 105.9(4) . .
C6 C7 H7A 110.6 . .
C8 C7 H7A 110.6 . .
C6 C7 H7B 110.6 . .
C8 C7 H7B 110.6 . .
H7A C7 H7B 108.7 . .
C7 C8 P2 104.3(3) . .
C7 C8 H8A 110.9 . .
P2 C8 H8A 110.9 . .
C7 C8 H8B 110.9 . .
P2 C8 H8B 110.9 . .
H8A C8 H8B 108.9 . .
C10 C9 P1 111.6(3) . .
C10 C9 H9A 109.3 . .
P1 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
P1 C9 H9B 109.3 . .
H9A C9 H9B 108 . .
C11 C10 C9 113.0(3) . .
C11 C10 H10A 109 . .
C9 C10 H10A 109 . .
C11 C10 H10B 109 . .
C9 C10 H10B 109 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 113.0(3) . .
C12 C11 H11A 109 . .
C10 C11 H11A 109 . .
C12 C11 H11B 109 . .
C10 C11 H11B 109 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 112.5(3) . 2_577
C11 C12 H12A 109.1 . .
C13 C12 H12A 109.1 2_577 .
C11 C12 H12B 109.1 . .
C13 C12 H12B 109.1 2_577 .
H12A C12 H12B 107.8 . .
C14 C13 C12 114.9(3) . 2_577
C14 C13 H13A 108.5 . .
C12 C13 H13A 108.5 2_577 .
C14 C13 H13B 108.5 . .
C12 C13 H13B 108.5 2_577 .
H13A C13 H13B 107.5 . .
C15 C14 C13 113.4(3) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C16 C15 C14 114.0(3) . .
C16 C15 H15A 108.7 . .
C14 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C14 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C15 C16 C17 112.6(3) . .
C15 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 113.2(3) . .
C18 C17 H17A 108.9 . .
C16 C17 H17A 108.9 . .
C18 C17 H17B 108.9 . .
C16 C17 H17B 108.9 . .
H17A C17 H17B 107.8 . .
C17 C18 C19 112.5(3) . .
C17 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C18 C19 P2 111.8(3) . .
C18 C19 H19A 109.3 . .
P2 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
P2 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
Cl2 C20 Cl3 111.6(2) . .
Cl2 C20 H20A 109.3 . .
Cl3 C20 H20A 109.3 . .
Cl2 C20 H20B 109.3 . .
Cl3 C20 H20B 109.3 . .
H20A C20 H20B 108 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2924(10) .
Au1 P2 2.2958(10) .
Cl2 C20 1.767(5) .
Cl3 C20 1.775(4) .
P1 C1 1.828(4) .
P1 C9 1.829(4) .
P1 C4 1.838(4) .
P2 C19 1.820(4) .
P2 C5 1.833(4) .
P2 C8 1.837(5) .
C1 C2 1.539(5) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 C3 1.520(6) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 C4 1.527(6) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 C6 1.533(6) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 C7 1.520(6) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 C8 1.539(6) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 C10 1.538(5) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.526(5) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.518(5) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 C13 1.531(5) 2_577
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.523(5) .
C13 C12 1.531(5) 2_577
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.521(5) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 C16 1.515(5) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.528(5) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.520(5) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.536(5) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 H20A 0.99 .
C20 H20B 0.99 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338161
