#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340018.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_4340018
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            'C30 H60 Au2 B2 F8 P4'
_chemical_formula_weight         1112.21
_chemical_melting_point          0
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-29T10:36:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 128.363(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1035(7)
_cell_length_b                   13.5152(2)
_cell_length_c                   15.1700(5)
_cell_measurement_reflns_used    13240
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      37.4764
_cell_measurement_theta_min      2.9364
_cell_volume                     3874.9(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0271192
_diffrn_orient_matrix_UB_12      0.0041351
_diffrn_orient_matrix_UB_13      0.0588536
_diffrn_orient_matrix_UB_21      0.023193
_diffrn_orient_matrix_UB_22      0.0194967
_diffrn_orient_matrix_UB_23      -0.0095417
_diffrn_orient_matrix_UB_31      -0.0116435
_diffrn_orient_matrix_UB_32      0.0485316
_diffrn_orient_matrix_UB_33      -0.001218
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19085
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.52621
_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    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0157
_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)+(0.0120P)²+12.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                3775
_reflns_number_total             3966
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5006055_si_003.cif
_cod_data_source_block           x1542fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3874.86(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.37224(15) 0.76870(19) -0.0317(2) 0.0180(5) Uani 1 1 d .
H1A H 0.3241 0.7674 -0.0535 0.022 Uiso 1 1 calc R
H1B H 0.3956 0.8315 0.0081 0.022 Uiso 1 1 calc R
C2 C 0.36948(15) 0.7571(2) -0.1350(2) 0.0221(6) Uani 1 1 d .
H2A H 0.3339 0.7066 -0.1868 0.027 Uiso 1 1 calc R
H2B H 0.3566 0.8206 -0.1759 0.027 Uiso 1 1 calc R
C3 C 0.44315(16) 0.7248(2) -0.0913(3) 0.0264(6) Uani 1 1 d .
H3A H 0.477 0.7803 -0.0518 0.032 Uiso 1 1 calc R
H3B H 0.4424 0.7038 -0.1546 0.032 Uiso 1 1 calc R
C4 C 0.46554(15) 0.6380(2) -0.0101(2) 0.0197(5) Uani 1 1 d .
H4A H 0.5177 0.6354 0.047 0.024 Uiso 1 1 calc R
H4B H 0.4487 0.5745 -0.0514 0.024 Uiso 1 1 calc R
C5 C 0.58905(16) 0.9369(2) 0.1394(2) 0.0254(6) Uani 1 1 d .
H5A H 0.538 0.9349 0.0745 0.03 Uiso 1 1 calc R
H5B H 0.6084 1.0019 0.1407 0.03 Uiso 1 1 calc R
C6 C 0.62934(19) 0.8514(3) 0.1329(3) 0.0428(9) Uani 1 1 d .
H6A H 0.597 0.7947 0.0915 0.051 Uiso 1 1 calc R
H6B H 0.6468 0.8738 0.092 0.051 Uiso 1 1 calc R
C7 C 0.69071(19) 0.8197(2) 0.2501(3) 0.0345(7) Uani 1 1 d .
H7A H 0.7291 0.8694 0.2851 0.041 Uiso 1 1 calc R
H7B H 0.7096 0.7554 0.248 0.041 Uiso 1 1 calc R
C8 C 0.66376(15) 0.8102(2) 0.3168(3) 0.0231(6) Uani 1 1 d .
H8A H 0.7033 0.8138 0.3985 0.028 Uiso 1 1 calc R
H8B H 0.6386 0.7467 0.3002 0.028 Uiso 1 1 calc R
C9 C 0.36267(14) 0.56092(18) 0.0145(2) 0.0164(5) Uani 1 1 d .
H9A H 0.3307 0.578 0.0323 0.02 Uiso 1 1 calc R
H9B H 0.3334 0.5512 -0.0678 0.02 Uiso 1 1 calc R
C10 C 0.40175(14) 0.46481(19) 0.0745(2) 0.0199(5) Uani 1 1 d .
H10A H 0.4334 0.4479 0.056 0.024 Uiso 1 1 calc R
H10B H 0.4316 0.4754 0.1568 0.024 Uiso 1 1 calc R
C11 C 0.35200(14) 0.37816(19) 0.0426(2) 0.0183(5) Uani 1 1 d .
H11A H 0.3197 0.3951 0.0599 0.022 Uiso 1 1 calc R
H11B H 0.3228 0.3661 -0.0393 0.022 Uiso 1 1 calc R
C12 C 0.39264(15) 0.28439(18) 0.1057(2) 0.0180(5) Uani 1 1 d .
H12A H 0.4271 0.2999 0.1868 0.022 Uiso 1 1 calc R
H12B H 0.4197 0.2628 0.0799 0.022 Uiso 1 1 calc R
C13 C 0.34596(14) 0.19897(18) 0.0903(2) 0.0172(5) Uani 1 1 d .
H13A H 0.3125 0.1813 0.0096 0.021 Uiso 1 1 calc R
H13B H 0.3179 0.2204 0.1143 0.021 Uiso 1 1 calc R
C14 C 0.38953(14) 0.10770(18) 0.1581(2) 0.0176(5) Uani 1 1 d .
H14A H 0.4208 0.0902 0.139 0.021 Uiso 1 1 calc R
H14B H 0.42 0.1241 0.2392 0.021 Uiso 1 1 calc R
C15 C 0.34391(14) 0.01815(19) 0.1363(2) 0.0178(5) Uani 1 1 d .
H15A H 0.3172 -0.0029 0.057 0.021 Uiso 1 1 calc R
H15B H 0.3093 0.0372 0.1481 0.021 Uiso 1 1 calc R
B1 B 0.7940(2) 0.9589(3) 0.7122(3) 0.0281(7) Uani 1 1 d .
F1 F 0.79023(15) 1.05899(15) 0.6909(2) 0.0599(7) Uani 1 1 d .
F2 F 0.75228(13) 0.93813(16) 0.74410(19) 0.0512(6) Uani 1 1 d .
F3 F 0.86224(13) 0.9322(2) 0.7973(2) 0.0782(9) Uani 1 1 d .
F4 F 0.76966(10) 0.90588(13) 0.61599(14) 0.0313(4) Uani 1 1 d .
P1 P 0.42405(4) 0.66226(5) 0.05659(5) 0.01364(13) Uani 1 1 d .
P2 P 0.60329(3) 0.91476(5) 0.27179(6) 0.01436(13) Uani 1 1 d .
Au1 Au 0.5 0.677726(9) 0.25 0.01393(4) Uani 1 2 d S
Au2 Au 0.5 0.897185(9) 0.25 0.01520(4) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C2 C1 P1 104.12(18) . .
C2 C1 H1A 110.9 . .
P1 C1 H1A 110.9 . .
C2 C1 H1B 110.9 . .
P1 C1 H1B 110.9 . .
H1A C1 H1B 109 . .
C3 C2 C1 106.6(2) . .
C3 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
C3 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
C2 C3 C4 107.6(2) . .
C2 C3 H3A 110.2 . .
C4 C3 H3A 110.2 . .
C2 C3 H3B 110.2 . .
C4 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
C3 C4 P1 105.38(19) . .
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 104.4(2) . .
C6 C5 H5A 110.9 . .
P2 C5 H5A 110.9 . .
C6 C5 H5B 110.9 . .
P2 C5 H5B 110.9 . .
H5A C5 H5B 108.9 . .
C7 C6 C5 109.4(3) . .
C7 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C7 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C6 C7 C8 107.4(3) . .
C6 C7 H7A 110.2 . .
C8 C7 H7A 110.2 . .
C6 C7 H7B 110.2 . .
C8 C7 H7B 110.2 . .
H7A C7 H7B 108.5 . .
C7 C8 P2 105.0(2) . .
C7 C8 H8A 110.7 . .
P2 C8 H8A 110.7 . .
C7 C8 H8B 110.7 . .
P2 C8 H8B 110.7 . .
H8A C8 H8B 108.8 . .
C10 C9 P1 111.39(18) . .
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(2) . .
C11 C10 H10A 109 . .
C9 C10 H10A 109 . .
C11 C10 H10B 109 . .
C9 C10 H10B 109 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 111.6(2) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108 . .
C11 C12 C13 114.1(2) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C12 C13 C14 112.0(2) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 C14 C13 113.1(2) . .
C15 C14 H14A 109 . .
C13 C14 H14A 109 . .
C15 C14 H14B 109 . .
C13 C14 H14B 109 . .
H14A C14 H14B 107.8 . .
C14 C15 P2 112.05(18) . 2_645
C14 C15 H15A 109.2 . .
P2 C15 H15A 109.2 2_645 .
C14 C15 H15B 109.2 . .
P2 C15 H15B 109.2 2_645 .
H15A C15 H15B 107.9 . .
F3 B1 F1 110.3(3) . .
F3 B1 F4 109.4(3) . .
F1 B1 F4 109.6(3) . .
F3 B1 F2 109.0(3) . .
F1 B1 F2 108.9(3) . .
F4 B1 F2 109.7(3) . .
C9 P1 C1 107.37(12) . .
C9 P1 C4 105.94(12) . .
C1 P1 C4 95.43(12) . .
C9 P1 Au1 110.19(8) . .
C1 P1 Au1 120.08(9) . .
C4 P1 Au1 116.21(9) . .
C15 P2 C8 106.88(13) 2_665 .
C15 P2 C5 106.22(13) 2_665 .
C8 P2 C5 95.67(14) . .
C15 P2 Au2 111.55(9) 2_665 .
C8 P2 Au2 120.77(9) . .
C5 P2 Au2 113.95(10) . .
P1 Au1 P1 169.62(3) . 2_655
P1 Au1 Au2 95.191(16) . .
P1 Au1 Au2 95.191(16) 2_655 .
P2 Au2 P2 168.21(3) 2_655 .
P2 Au2 Au1 95.897(16) 2_655 .
P2 Au2 Au1 95.897(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.536(4) .
C1 P1 1.829(3) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 C3 1.524(4) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 C4 1.536(4) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 P1 1.840(3) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 C6 1.552(5) .
C5 P2 1.840(3) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 C7 1.506(5) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 C8 1.509(4) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 P2 1.831(3) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 C10 1.530(3) .
C9 P1 1.817(3) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.524(4) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.522(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 C13 1.526(4) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.530(3) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.527(3) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 P2 1.820(3) 2_645
C15 H15A 0.99 .
C15 H15B 0.99 .
B1 F3 1.366(4) .
B1 F1 1.380(4) .
B1 F4 1.388(4) .
B1 F2 1.389(4) .
P1 Au1 2.3101(7) .
P2 C15 1.820(3) 2_665
P2 Au2 2.3114(6) .
Au1 P1 2.3101(7) 2_655
Au1 Au2 2.96603(18) .
Au2 P2 2.3114(6) 2_655
