#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006901.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006901
loop_
_publ_author_name
'McWhannell, M. Anna'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_contact_author
;
        Dr G. M. Rosair
        Department of Chemistry
        Heriot-Watt University
        Riccarton
        Edinburgh EH14 4AS
;
_publ_section_title
1-[Chloro(diphenylphosphino)gold(I)-P]-2-phenyl-1,2-dicarba-closo-dodecaborane(12)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1107/S0108270197013048
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au Cl {(C6 H5)2 P (C8 H15 B10)}]'
_chemical_formula_sum            'C20 H25 Au B10 Cl P'
_chemical_formula_weight         636.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.462(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6749(8)
_cell_length_b                   14.531(2)
_cell_length_c                   18.053(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      4.89
_cell_volume                     2487.4(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5694
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        5.77
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.095
_exptl_absorpt_correction_T_max  0.6188
_exptl_absorpt_correction_T_min  0.1474
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_obs          .0510
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         .0960
_reflns_number_observed          2887
_reflns_number_total             4366
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ab1516.cif
_cod_data_source_block           global
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2487.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Au1 -.07440(4) -.57751(3) -.18275(3) .03597(12) Uani d . 1 . Au
P1 -.2133(3) -.4784(2) -.25742(15) .0318(6) Uani d . 1 . P
Cl1 .0536(3) -.6817(2) -.1030(2) .0580(9) Uani d . 1 . Cl
C1 -.1154(10) -.4001(7) -.3139(6) .032(2) Uani d . 1 . C
C2 .0551(10) -.3665(8) -.2715(6) .034(2) Uani d . 1 . C
B3 -.0857(12) -.2881(8) -.2816(8) .034(3) Uani d . 1 . B
H3 -.1261(12) -.2590(8) -.2337(8) .041 Uiso calc R 1 . H
B4 -.1956(12) -.3163(10) -.3697(7) .039(3) Uani d . 1 . B
H4 -.3099(12) -.3038(10) -.3790(7) .046 Uiso calc R 1 . H
B5 -.1268(10) -.4122(10) -.4090(6) .034(3) Uani d . 1 . B
H5 -.1952(10) -.4622(10) -.4446(6) .041 Uiso calc R 1 . H
B6 .0271(12) -.4473(10) -.3443(7) .039(3) Uani d . 1 . B
H6 .0568(12) -.5202(10) -.3362(7) .046 Uiso calc R 1 . H
B7 .0858(15) -.2572(10) -.3017(9) .050(4) Uani d . 1 . B
H7 .1550(15) -.2065(10) -.2674(9) .060 Uiso calc R 1 . H
B8 -.0742(14) -.2262(11) -.3650(10) .052(4) Uani d . 1 . B
H8 -.1098(14) -.1542(11) -.3719(10) .062 Uiso calc R 1 . H
B9 -.0974(14) -.3026(13) -.4418(8) .052(4) Uani d . 1 . B
H9 -.1469(14) -.2810(13) -.4993(8) .062 Uiso calc R 1 . H
B10 .0427(14) -.3823(13) -.4245(8) .048(4) Uani d . 1 . B
H10 .0861(14) -.4134(13) -.4706(8) .058 Uiso calc R 1 . H
B11 .1543(12) -.3561(11) -.3396(7) .041(3) Uani d . 1 . B
H11 .2682(12) -.3702(11) -.3296(7) .049 Uiso calc R 1 . H
B12 .0743(13) -.2661(11) -.4001(8) .044(3) Uani d . 1 . B
H12 .1355(13) -.2205(11) -.4300(8) .053 Uiso calc R 1 . H
C21 .1223(11) -.3970(8) -.1928(6) .039(3) Uani d . 1 . C
C22 .0890(14) -.3598(10) -.1290(7) .054(3) Uani d . 1 . C
H22 .0149(14) -.3180(10) -.1340(7) .065 Uiso calc R 1 . H
C23 .1621(18) -.3825(12) -.0569(8) .071(4) Uani d . 1 . C
H23 .1390(18) -.3561(12) -.0140(8) .085 Uiso calc R 1 . H
C24 .2705(17) -.4458(12) -.0515(9) .074(5) Uani d . 1 . C
H24 .3221(17) -.4609(12) -.0039(9) .089 Uiso calc R 1 . H
C25 .3033(14) -.4857(10) -.1117(9) .061(4) Uani d . 1 . C
H25 .3755(14) -.5289(10) -.1061(9) .073 Uiso calc R 1 . H
C26 .2285(12) -.4623(9) -.1842(8) .049(3) Uani d . 1 . C
H26 .2505(12) -.4908(9) -.2265(8) .059 Uiso calc R 1 . H
C31 -.3098(10) -.4032(7) -.2048(6) .034(2) Uani d . 1 . C
C32 -.4110(12) -.3391(10) -.2374(7) .047(3) Uani d . 1 . C
H32 -.4295(12) -.3299(10) -.2894(7) .056 Uiso calc R 1 . H
C33 -.4829(13) -.2900(9) -.1930(9) .053(3) Uani d . 1 . C
H33 -.5534(13) -.2493(9) -.2149(9) .063 Uiso calc R 1 . H
C34 -.4516(15) -.3005(10) -.1162(8) .059(4) Uani d . 1 . C
H34 -.5017(15) -.2661(10) -.0870(8) .071 Uiso calc R 1 . H
C35 -.3500(15) -.3594(9) -.0807(7) .050(3) Uani d . 1 . C
H35 -.3284(15) -.3643(9) -.0283(7) .060 Uiso calc R 1 . H
C36 -.2799(12) -.4118(11) -.1261(7) .050(3) Uani d . 1 . C
H36 -.2114(12) -.4536(11) -.1035(7) .060 Uiso calc R 1 . H
C41 -.3388(10) -.5368(8) -.3305(6) .035(2) Uani d . 1 . C
C42 -.4812(12) -.5170(12) -.3496(9) .066(4) Uani d . 1 . C
H42 -.5194(12) -.4717(12) -.3233(9) .079 Uiso calc R 1 . H
C43 -.5657(16) -.5634(14) -.4068(12) .094(7) Uani d . 1 . C
H43 -.6613(16) -.5491(14) -.4186(12) .113 Uiso calc R 1 . H
C44 -.5146(17) -.6306(13) -.4474(10) .083(6) Uani d . 1 . C
H44 -.5731(17) -.6606(13) -.4873(10) .099 Uiso calc R 1 . H
C45 -.3756(15) -.6519(9) -.4274(8) .056(3) Uani d . 1 . C
H45 -.3387(15) -.6974(9) -.4541(8) .068 Uiso calc R 1 . H
C46 -.2891(13) -.6086(9) -.3698(8) .052(3) Uani d . 1 . C
H46 -.1954(13) -.6269(9) -.3560(8) .062 Uiso calc R 1 . H
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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_publ_flag
P1 Au1 Cl1 175.84(12) y
C41 P1 C31 108.8(5) y
C41 P1 C1 102.8(5) y
C31 P1 C1 106.4(5) y
C41 P1 Au1 111.9(4) y
C31 P1 Au1 112.4(4) y
C1 P1 Au1 113.9(3) y
B4 C1 B5 62.6(7) ?
B4 C1 B6 113.8(9) ?
B5 C1 B6 62.3(6) ?
B4 C1 B3 62.9(7) ?
B5 C1 B3 114.2(9) ?
B6 C1 B3 113.0(8) ?
B4 C1 C2 110.3(8) ?
B5 C1 C2 109.7(7) ?
B6 C1 C2 60.3(6) ?
B3 C1 C2 60.7(6) ?
B4 C1 P1 122.5(7) y
B5 C1 P1 122.5(7) y
B6 C1 P1 116.6(7) y
B3 C1 P1 116.6(7) y
C2 C1 P1 117.4(7) y
C21 C2 B11 120.3(9) ?
C21 C2 B7 120.0(10) ?
B11 C2 B7 62.2(8) ?
C21 C2 B6 119.1(10) ?
B11 C2 B6 62.8(8) ?
B7 C2 B6 113.1(9) ?
C21 C2 C1 121.7(9) ?
B11 C2 C1 109.0(8) ?
B7 C2 C1 109.0(8) ?
B6 C2 C1 59.3(6) ?
C21 C2 B3 118.0(9) ?
B11 C2 B3 113.7(9) ?
B7 C2 B3 63.2(8) ?
B6 C2 B3 111.0(8) ?
C1 C2 B3 59.4(6) ?
C1 B3 C2 59.9(6) ?
C1 B3 B4 56.8(7) ?
C2 B3 B4 104.9(9) ?
C1 B3 B8 102.9(10) ?
C2 B3 B8 103.7(9) ?
B4 B3 B8 59.0(8) ?
C1 B3 B7 105.1(9) ?
C2 B3 B7 57.5(7) ?
B4 B3 B7 106.5(10) ?
B8 B3 B7 59.6(7) ?
C1 B4 B8 106.8(8) ?
C1 B4 B5 59.7(7) ?
B8 B4 B5 108.0(9) ?
C1 B4 B9 105.8(9) ?
B8 B4 B9 59.8(9) ?
B5 B4 B9 59.3(9) ?
C1 B4 B3 60.3(6) ?
B8 B4 B3 60.5(8) ?
B5 B4 B3 109.7(8) ?
B9 B4 B3 108.7(9) ?
C1 B5 B9 105.4(10) ?
C1 B5 B4 57.7(6) ?
B9 B5 B4 60.8(8) ?
C1 B5 B10 104.9(8) ?
B9 B5 B10 60.2(8) ?
B4 B5 B10 107.8(10) ?
C1 B5 B6 59.3(6) ?
B9 B5 B6 108.3(9) ?
B4 B5 B6 107.3(8) ?
B10 B5 B6 59.5(7) ?
C1 B6 C2 60.4(6) ?
C1 B6 B10 104.7(9) ?
C2 B6 B10 103.5(10) ?
C1 B6 B5 58.4(6) ?
C2 B6 B5 106.7(9) ?
B10 B6 B5 60.2(7) ?
C1 B6 B11 106.0(9) ?
C2 B6 B11 57.8(7) ?
B10 B6 B11 58.3(8) ?
B5 B6 B11 107.2(10) ?
C2 B7 B12 105.7(10) ?
C2 B7 B11 58.5(7) ?
B12 B7 B11 60.4(8) ?
C2 B7 B8 104.6(9) ?
B12 B7 B8 60.1(8) ?
B11 B7 B8 107.4(11) ?
C2 B7 B3 59.3(6) ?
B12 B7 B3 107.8(9) ?
B11 B7 B3 107.6(9) ?
B8 B7 B3 58.9(8) ?
B4 B8 B9 60.6(8) ?
B4 B8 B3 60.5(7) ?
B9 B8 B3 109.2(10) ?
B4 B8 B12 108.7(11) ?
B9 B8 B12 59.9(8) ?
B3 B8 B12 109.1(10) ?
B4 B8 B7 109.3(10) ?
B9 B8 B7 107.7(10) ?
B3 B8 B7 61.5(8) ?
B12 B8 B7 59.2(8) ?
B5 B9 B8 108.3(9) ?
B5 B9 B10 60.7(8) ?
B8 B9 B10 107.6(10) ?
B5 B9 B12 109.5(9) ?
B8 B9 B12 60.7(8) ?
B10 B9 B12 59.7(8) ?
B5 B9 B4 60.0(7) ?
B8 B9 B4 59.5(8) ?
B10 B9 B4 107.6(10) ?
B12 B9 B4 108.5(10) ?
B11 B10 B12 61.3(8) ?
B11 B10 B6 62.0(7) ?
B12 B10 B6 110.4(10) ?
B11 B10 B9 109.5(12) ?
B12 B10 B9 60.2(9) ?
B6 B10 B9 108.0(9) ?
B11 B10 B5 110.3(9) ?
B12 B10 B5 108.5(11) ?
B6 B10 B5 60.3(7) ?
B9 B10 B5 59.1(8) ?
C2 B11 B10 106.0(9) ?
C2 B11 B7 59.2(7) ?
B10 B11 B7 107.7(10) ?
C2 B11 B12 105.5(9) ?
B10 B11 B12 60.0(9) ?
B7 B11 B12 59.4(8) ?
C2 B11 B6 59.5(7) ?
B10 B11 B6 59.8(8) ?
B7 B11 B6 108.0(8) ?
B12 B11 B6 107.6(9) ?
B10 B12 B7 107.3(10) ?
B10 B12 B9 60.1(9) ?
B7 B12 B9 108.5(10) ?
B10 B12 B8 106.9(10) ?
B7 B12 B8 60.7(9) ?
B9 B12 B8 59.4(9) ?
B10 B12 B11 58.7(8) ?
B7 B12 B11 60.2(8) ?
B9 B12 B11 107.4(10) ?
B8 B12 B11 107.8(10) ?
C22 C21 C26 118.0(12) ?
C22 C21 C2 123.2(11) ?
C26 C21 C2 118.7(11) ?
C21 C22 C23 122.2(15) ?
C24 C23 C22 117.4(15) ?
C25 C24 C23 122.3(14) ?
C24 C25 C26 119.7(14) ?
C21 C26 C25 120.3(14) ?
C32 C31 C36 118.4(10) ?
C32 C31 P1 124.7(8) ?
C36 C31 P1 116.9(9) ?
C33 C32 C31 119.9(12) ?
C32 C33 C34 120.1(13) ?
C35 C34 C33 122.7(12) ?
C34 C35 C36 117.2(12) ?
C35 C36 C31 121.5(12) ?
C42 C41 C46 117.0(12) ?
C42 C41 P1 124.9(11) ?
C46 C41 P1 118.0(8) ?
C43 C42 C41 120.3(15) ?
C42 C43 C44 122.1(14) ?
C45 C44 C43 117.6(14) ?
C46 C45 C44 121.8(15) ?
C45 C46 C41 120.9(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.232(3) y
Au1 Cl1 . 2.279(3) y
P1 C41 . 1.816(11) y
P1 C31 . 1.822(10) y
P1 C1 . 1.902(11) y
C1 B4 . 1.670(15) y
C1 B5 . 1.707(14) y
C1 B6 . 1.724(14) y
C1 B3 . 1.734(15) y
C1 C2 . 1.744(13) y
C2 C21 . 1.506(14) y
C2 B11 . 1.71(2) y
C2 B7 . 1.72(2) y
C2 B6 . 1.74(2) y
C2 B3 . 1.76(2) y
B3 B4 . 1.78(2) y
B3 B8 . 1.78(2) y
B3 B7 . 1.82(2) y
B4 B8 . 1.75(2) y
B4 B5 . 1.75(2) y
B4 B9 . 1.77(2) y
B5 B9 . 1.74(2) y
B5 B10 . 1.77(2) y
B5 B6 . 1.77(2) y
B6 B10 . 1.76(2) y
B6 B11 . 1.80(2) y
B7 B12 . 1.76(2) y
B7 B11 . 1.78(2) y
B7 B8 . 1.79(2) y
B8 B9 . 1.76(2) y
B8 B12 . 1.78(2) y
B9 B10 . 1.76(2) y
B9 B12 . 1.76(2) y
B10 B11 . 1.73(2) y
B10 B12 . 1.76(2) y
B11 B12 . 1.78(2) y
C21 C22 . 1.37(2) ?
C21 C26 . 1.38(2) ?
C22 C23 . 1.39(2) ?
C23 C24 . 1.38(2) ?
C24 C25 . 1.33(2) ?
C25 C26 . 1.40(2) ?
C31 C32 . 1.39(2) ?
C31 C36 . 1.399(15) ?
C32 C33 . 1.36(2) ?
C33 C34 . 1.37(2) ?
C34 C35 . 1.36(2) ?
C35 C36 . 1.39(2) ?
C41 C42 . 1.38(2) ?
C41 C46 . 1.40(2) ?
C42 C43 . 1.36(2) ?
C43 C44 . 1.37(3) ?
C44 C45 . 1.36(2) ?
C45 C46 . 1.35(2) ?
