#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200965.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_2200965
loop_
_publ_author_name
'Ho, Soo Yei'
'Tiekink, Edward R. T.'
_publ_section_title
(N,N-Diethyldithiocarbamato)[tris(p-methoxyphenyl)phosphine]gold(I)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536802002064
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Au (C5 H10 N S2) (C21 H21 O3 P)]'
_chemical_formula_moiety         'C26 H31 Au N O3 P S2'
_chemical_formula_sum            'C26 H31 Au N O3 P S2'
_chemical_formula_weight         697.57
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 105.5760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4567(4)
_cell_length_b                   15.6672(7)
_cell_length_c                   17.0037(7)
_cell_measurement_reflns_used    21862
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.8
_cell_volume                     2683.37(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHEXLTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21862
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.726
_exptl_absorpt_correction_T_max  .564
_exptl_absorpt_correction_T_min  .218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0366P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .073
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                6349
_reflns_number_total             7806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6078.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        2683.36(19)
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200965
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Au .253610(11) .108658(8) .285428(7) .03034(5) Uani d . 1 . . Au
S1 .46076(8) .07925(6) .26427(6) .03776(19) Uani d . 1 . . S
S2 .32699(10) -.08061(7) .29502(7) .0497(2) Uani d . 1 . . S
P1 .05945(7) .16064(6) .29844(5) .02776(17) Uani d . 1 . . P
O1 -.2328(2) -.06842(16) .46939(14) .0382(5) Uani d . 1 . . O
O2 -.3150(3) .23938(18) -.02588(14) .0451(6) Uani d . 1 . . O
O3 .1353(2) .49484(16) .47388(15) .0412(6) Uani d . 1 . . O
N1 .5472(3) -.0759(2) .24463(18) .0397(7) Uani d . 1 . . N
C1 .4516(3) -.0328(2) .26652(19) .0335(7) Uani d . 1 . . C
C2 .5483(4) -.1701(3) .2446(3) .0504(10) Uani d . 1 . . C
H2A .5906 -.1905 .2032 .051(2) Uiso calc R 1 . . H
H2B .4567 -.1912 .2301 .051(2) Uiso calc R 1 . . H
C3 .6219(5) -.2052(3) .3269(3) .0606(12) Uani d . 1 . . C
H3A .6211 -.2671 .3248 .062(3) Uiso calc R 1 . . H
H3B .5790 -.1861 .3678 .062(3) Uiso calc R 1 . . H
H3C .7129 -.1850 .3411 .062(3) Uiso calc R 1 . . H
C4 .6530(3) -.0341(3) .2165(2) .0490(10) Uani d . 1 . . C
H4A .7315 -.0711 .2285 .051(2) Uiso calc R 1 . . H
H4B .6778 .0195 .2465 .051(2) Uiso calc R 1 . . H
C5 .6097(4) -.0155(3) .1257(3) .0608(12) Uani d . 1 . . C
H5A .6820 .0114 .1094 .062(3) Uiso calc R 1 . . H
H5B .5336 .0225 .1139 .062(3) Uiso calc R 1 . . H
H5C .5856 -.0684 .0958 .062(3) Uiso calc R 1 . . H
C6 -.0265(3) .0929(2) .35418(18) .0267(6) Uani d . 1 . . C
C7 -.0019(3) .0053(2) .36057(18) .0290(6) Uani d . 1 . . C
H7 .0631 -.0184 .3382 .0411(17) Uiso calc R 1 . . H
C8 -.0716(3) -.0466(2) .39905(18) .0305(7) Uani d . 1 . . C
H8 -.0539 -.1055 .4033 .0411(17) Uiso calc R 1 . . H
C9 -.1686(3) -.0123(2) .43189(18) .0288(6) Uani d . 1 . . C
C10 -.1939(3) .0743(2) .42636(19) .0300(6) Uani d . 1 . . C
H10 -.2597 .0976 .4483 .0411(17) Uiso calc R 1 . . H
C11 -.1219(3) .1266(2) .38838(19) .0286(6) Uani d . 1 . . C
H11 -.1378 .1858 .3858 .0411(17) Uiso calc R 1 . . H
C12 -.3418(4) -.0358(3) .4969(2) .0454(9) Uani d . 1 . . C
H12A -.3789 -.0813 .5226 .062(3) Uiso calc R 1 . . H
H12B -.4096 -.0138 .4507 .062(3) Uiso calc R 1 . . H
H12C -.3105 .0097 .5361 .062(3) Uiso calc R 1 . . H
C13 -.0581(3) .1809(2) .20087(18) .0290(6) Uani d . 1 . . C
C14 -.1937(3) .1886(3) .1924(2) .0430(9) Uani d . 1 . . C
H14 -.2262 .1800 .2382 .0411(17) Uiso calc R 1 . . H
C15 -.2816(3) .2085(3) .1184(2) .0418(9) Uani d . 1 . . C
H15 -.3725 .2147 .1145 .0411(17) Uiso calc R 1 . . H
C16 -.2358(3) .2194(2) .0501(2) .0337(7) Uani d . 1 . . C
C17 -.1014(3) .2104(3) .0572(2) .0431(9) Uani d . 1 . . C
H17 -.0696 .2178 .0109 .0411(17) Uiso calc R 1 . . H
C18 -.0143(3) .1910(2) .1305(2) .0380(8) Uani d . 1 . . C
H18 .0763 .1843 .1338 .0411(17) Uiso calc R 1 . . H
C19 -.4478(4) .2637(3) -.0308(2) .0543(11) Uani d . 1 . . C
H19A -.4938 .2768 -.0870 .062(3) Uiso calc R 1 . . H
H19B -.4475 .3136 .0030 .062(3) Uiso calc R 1 . . H
H19C -.4928 .2171 -.0116 .062(3) Uiso calc R 1 . . H
C20 .0797(3) .2620(2) .35186(18) .0273(6) Uani d . 1 . . C
C21 .1594(3) .2661(2) .4318(2) .0324(7) Uani d . 1 . . C
H21 .2001 .2160 .4572 .0411(17) Uiso calc R 1 . . H
C22 .1801(3) .3425(2) .4751(2) .0342(7) Uani d . 1 . . C
H22 .2344 .3438 .5290 .0411(17) Uiso calc R 1 . . H
C23 .1207(3) .4162(2) .4384(2) .0314(7) Uani d . 1 . . C
C24 .0410(4) .4133(2) .3586(2) .0410(8) Uani d . 1 . . C
H24 .0006 .4636 .3334 .0411(17) Uiso calc R 1 . . H
C25 .0205(3) .3371(2) .3158(2) .0368(8) Uani d . 1 . . C
H25 -.0339 .3361 .2619 .0411(17) Uiso calc R 1 . . H
C26 .2102(4) .5013(3) .5563(2) .0518(10) Uani d . 1 . . C
H26A .2130 .5604 .5737 .062(3) Uiso calc R 1 . . H
H26B .2998 .4811 .5617 .062(3) Uiso calc R 1 . . H
H26C .1691 .4668 .5902 .062(3) 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 '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'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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 Au S1 169.80(3) y
C1 S1 Au 97.80(11) y
C13 P1 C6 105.77(14) y
C13 P1 C20 105.36(15) y
C6 P1 C20 104.94(14) y
C13 P1 Au 112.46(10) y
C6 P1 Au 115.23(11) y
C20 P1 Au 112.26(9) y
C9 O1 C12 117.1(3) y
C16 O2 C19 116.8(3) y
C23 O3 C26 118.0(3) y
C1 N1 C4 123.2(3) y
C1 N1 C2 120.7(3) y
C4 N1 C2 116.1(3) y
N1 C1 S2 123.3(3) y
N1 C1 S1 116.6(3) y
S2 C1 S1 120.05(18) y
N1 C2 C3 111.5(3) ?
N1 C2 H2A 109.3 ?
C3 C2 H2A 109.3 ?
N1 C2 H2B 109.3 ?
C3 C2 H2B 109.3 ?
H2A C2 H2B 108.0 ?
C2 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C2 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
N1 C4 C5 111.8(3) ?
N1 C4 H4A 109.3 ?
C5 C4 H4A 109.3 ?
N1 C4 H4B 109.3 ?
C5 C4 H4B 109.3 ?
H4A C4 H4B 107.9 ?
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C11 C6 C7 118.7(3) ?
C11 C6 P1 120.6(2) ?
C7 C6 P1 120.6(2) ?
C8 C7 C6 120.7(3) ?
C8 C7 H7 119.7 ?
C6 C7 H7 119.7 ?
C7 C8 C9 120.1(3) ?
C7 C8 H8 119.9 ?
C9 C8 H8 119.9 ?
O1 C9 C10 123.8(3) ?
O1 C9 C8 116.2(3) ?
C10 C9 C8 120.0(3) ?
C9 C10 C11 119.7(3) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
C6 C11 C10 120.8(3) ?
C6 C11 H11 119.6 ?
C10 C11 H11 119.6 ?
O1 C12 H12A 109.5 ?
O1 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
O1 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C14 C13 C18 117.4(3) ?
C14 C13 P1 122.2(2) ?
C18 C13 P1 120.4(2) ?
C15 C14 C13 121.7(3) ?
C15 C14 H14 119.2 ?
C13 C14 H14 119.2 ?
C14 C15 C16 119.9(3) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
O2 C16 C17 116.6(3) ?
O2 C16 C15 124.2(3) ?
C17 C16 C15 119.2(3) ?
C18 C17 C16 120.9(3) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C13 121.0(3) ?
C17 C18 H18 119.5 ?
C13 C18 H18 119.5 ?
O2 C19 H19A 109.5 ?
O2 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
O2 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C25 C20 C21 118.0(3) ?
C25 C20 P1 122.8(2) ?
C21 C20 P1 119.2(2) ?
C22 C21 C20 121.5(3) ?
C22 C21 H21 119.2 ?
C20 C21 H21 119.2 ?
C21 C22 C23 119.7(3) ?
C21 C22 H22 120.2 ?
C23 C22 H22 120.2 ?
O3 C23 C24 115.3(3) ?
O3 C23 C22 125.1(3) ?
C24 C23 C22 119.6(3) ?
C23 C24 C25 120.6(3) ?
C23 C24 H24 119.7 ?
C25 C24 H24 119.7 ?
C20 C25 C24 120.6(3) ?
C20 C25 H25 119.7 ?
C24 C25 H25 119.7 ?
O3 C26 H26A 109.5 ?
O3 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
O3 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
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
Au P1 . 2.2528(7) y
Au S1 . 2.3350(8) y
S1 C1 . 1.760(4) y
S2 C1 . 1.683(3) y
P1 C13 . 1.808(3) y
P1 C6 . 1.814(3) y
P1 C20 . 1.813(3) y
O1 C9 . 1.364(4) y
O1 C12 . 1.438(4) y
O2 C16 . 1.371(4) y
O2 C19 . 1.420(4) y
O3 C23 . 1.362(4) y
O3 C26 . 1.414(4) y
N1 C1 . 1.339(4) y
N1 C4 . 1.471(5) y
N1 C2 . 1.476(5) y
C2 C3 . 1.508(6) ?
C2 H2A . .9800 ?
C2 H2B . .9800 ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C3 H3C . .9700 ?
C4 C5 . 1.516(6) ?
C4 H4A . .9800 ?
C4 H4B . .9800 ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C5 H5C . .9700 ?
C6 C11 . 1.386(4) ?
C6 C7 . 1.396(4) ?
C7 C8 . 1.369(4) ?
C7 H7 . .9400 ?
C8 C9 . 1.390(4) ?
C8 H8 . .9400 ?
C9 C10 . 1.380(5) ?
C10 C11 . 1.385(4) ?
C10 H10 . .9400 ?
C11 H11 . .9400 ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C12 H12C . .9700 ?
C13 C14 . 1.391(4) ?
C13 C18 . 1.400(4) ?
C14 C15 . 1.380(5) ?
C14 H14 . .9400 ?
C15 C16 . 1.380(5) ?
C15 H15 . .9400 ?
C16 C17 . 1.385(4) ?
C17 C18 . 1.366(5) ?
C17 H17 . .9400 ?
C18 H18 . .9400 ?
C19 H19A . .9700 ?
C19 H19B . .9700 ?
C19 H19C . .9700 ?
C20 C25 . 1.393(5) ?
C20 C21 . 1.393(4) ?
C21 C22 . 1.390(5) ?
C21 H21 . .9400 ?
C22 C23 . 1.379(5) ?
C22 H22 . .9400 ?
C23 C24 . 1.391(5) ?
C24 C25 . 1.384(5) ?
C24 H24 . .9400 ?
C25 H25 . .9400 ?
C26 H26A . .9700 ?
C26 H26B . .9700 ?
C26 H26C . .9700 ?
