#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200649.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_2200649
loop_
_publ_author_name
'Soo Yei, Ho'
'Tiekink, Edward R. T. '
_publ_section_title
;
 Chloro[tris(p-methoxyphenyl)phosphine]gold(I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536801017895
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Au Cl (C7 H7 O3 P)]'
_chemical_formula_moiety         'C21 H21 Au Cl O3 P'
_chemical_formula_sum            'C21 H21 Au Cl O3 P'
_chemical_formula_weight         584.76
_chemical_name_systematic
;
 Chlorotri(p-methoxyphenyl)phosphinegold(I)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2875(4)
_cell_length_b                   14.5396(4)
_cell_length_c                   20.2212(6)
_cell_measurement_reflns_used    16893
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     4116.3(2)
_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  SHELXTL
_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 .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker 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  .040
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16893
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.374
_exptl_absorpt_correction_T_max  .478
_exptl_absorpt_correction_T_min  .114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.38
_refine_diff_density_min         -.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .95
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0317P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                4896
_reflns_number_total             6001
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200649
_cod_database_fobs_code          2200649
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_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 .216564(8) .203127(8) .315158(6) .03197(5) Uani d . 1 . . Au
Cl1 .18754(7) .31113(6) .39091(5) .0456(2) Uani d . 1 . . Cl
P1 .24304(6) .09009(6) .24639(4) .02939(17) Uani d . 1 . . P
O1 .5342(2) .19687(18) .08711(15) .0535(7) Uani d . 1 . . O
O2 .40906(19) -.22322(17) .42055(14) .0457(6) Uani d . 1 . . O
O3 -.10101(16) -.02188(18) .04529(13) .0443(6) Uani d . 1 . . O
C1 .3277(2) .1200(2) .19451(16) .0312(7) Uani d . 1 . . C
C2 .3729(3) .2053(2) .20263(19) .0388(8) Uani d . 1 . . C
H2 .3573 .2473 .2341 .040(2) Uiso calc R 1 . . H
C3 .4400(3) .2292(3) .1654(2) .0465(9) Uani d . 1 . . C
H3 .4691 .2874 .1712 .040(2) Uiso calc R 1 . . H
C4 .4649(2) .1676(3) .11913(18) .0393(8) Uani d . 1 . . C
C5 .4186(2) .0832(3) .10914(18) .0401(8) Uani d . 1 . . C
H5 .4335 .0419 .0770 .040(2) Uiso calc R 1 . . H
C6 .3504(2) .0597(2) .14657(19) .0389(8) Uani d . 1 . . C
H6 .3193 .0026 .1394 .040(2) Uiso calc R 1 . . H
C7 .5704(3) .1338(3) .0446(2) .0582(11) Uani d . 1 . . C
H7A .6193 .1637 .0252 .060(3) Uiso calc R 1 . . H
H7B .5189 .1137 .0087 .060(3) Uiso calc R 1 . . H
H7C .5976 .0810 .0709 .060(3) Uiso calc R 1 . . H
C8 .2918(2) -.0103(2) .29420(16) .0307(6) Uani d . 1 . . C
C9 .3847(2) -.0403(2) .29795(18) .0377(8) Uani d . 1 . . C
H9 .4231 -.0118 .2712 .040(2) Uiso calc R 1 . . H
C10 .4218(2) -.1118(2) .34046(19) .0408(8) Uani d . 1 . . C
H10 .4850 -.1314 .3425 .040(2) Uiso calc R 1 . . H
C11 .3657(2) -.1542(2) .37992(17) .0347(7) Uani d . 1 . . C
C12 .2727(2) -.1254(2) .37677(18) .0386(8) Uani d . 1 . . C
H12 .2342 -.1540 .4034 .040(2) Uiso calc R 1 . . H
C13 .2368(2) -.0537(2) .33371(19) .0391(8) Uani d . 1 . . C
H13 .1734 -.0343 .3314 .040(2) Uiso calc R 1 . . H
C14 .3542(3) -.2746(3) .4590(2) .0517(10) Uani d . 1 . . C
H14A .3941 -.3213 .4848 .060(3) Uiso calc R 1 . . H
H14B .3011 -.3037 .4289 .060(3) Uiso calc R 1 . . H
H14C .3300 -.2337 .4896 .060(3) Uiso calc R 1 . . H
C15 .1351(2) .0523(2) .19027(17) .0298(6) Uani d . 1 . . C
C16 .1263(2) -.0348(2) .16002(17) .0324(7) Uani d . 1 . . C
H16 .1753 -.0782 .1724 .040(2) Uiso calc R 1 . . H
C17 .0470(2) -.0573(2) .11263(18) .0352(7) Uani d . 1 . . C
H17 .0417 -.1163 .0933 .040(2) Uiso calc R 1 . . H
C18 -.0257(2) .0065(2) .09297(17) .0326(7) Uani d . 1 . . C
C19 -.0183(2) .0936(2) .12280(18) .0365(7) Uani d . 1 . . C
H19 -.0670 .1373 .1099 .040(2) Uiso calc R 1 . . H
C20 .0612(2) .1148(2) .17145(18) .0350(7) Uani d . 1 . . C
H20 .0654 .1729 .1923 .040(2) Uiso calc R 1 . . H
C21 -.1737(3) .0442(3) .0199(2) .0533(10) Uani d . 1 . . C
H21A -.2230 .0153 -.0136 .060(3) Uiso calc R 1 . . H
H21B -.1459 .0949 -.0007 .060(3) Uiso calc R 1 . . H
H21C -.2016 .0671 .0567 .060(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'
Cl Cl .1484 .1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P1 Au Cl1 175.94(3)
C8 P1 C15 106.19(14)
C8 P1 C1 105.89(14)
C15 P1 C1 107.17(15)
C8 P1 Au 110.81(11)
C15 P1 Au 112.66(10)
C1 P1 Au 113.61(11)
C4 O1 C7 118.3(3)
C11 O2 C14 118.8(3)
C18 O3 C21 117.8(3)
C6 C1 C2 118.4(3)
C6 C1 P1 121.9(3)
C2 C1 P1 119.7(3)
C3 C2 C1 121.1(3)
C4 C3 C2 120.3(3)
O1 C4 C3 115.4(3)
O1 C4 C5 125.4(4)
C3 C4 C5 119.2(3)
C4 C5 C6 120.1(3)
C1 C6 C5 120.7(3)
C13 C8 C9 118.3(3)
C13 C8 P1 118.4(2)
C9 C8 P1 123.1(3)
C10 C9 C8 121.0(3)
C9 C10 C11 119.8(3)
O2 C11 C10 115.4(3)
O2 C11 C12 124.6(3)
C10 C11 C12 120.1(3)
C13 C12 C11 119.2(3)
C12 C13 C8 121.6(3)
C20 C15 C16 118.4(3)
C20 C15 P1 118.7(2)
C16 C15 P1 122.7(2)
C17 C16 C15 120.8(3)
C16 C17 C18 120.5(3)
O3 C18 C17 116.2(3)
O3 C18 C19 124.2(3)
C17 C18 C19 119.6(3)
C20 C19 C18 119.4(3)
C19 C20 C15 121.4(3)
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 . 2.2333(8) ?
Au Cl1 . 2.2885(9) ?
P1 C8 . 1.811(3) ?
P1 C15 . 1.809(3) ?
P1 C1 . 1.806(3) ?
O1 C4 . 1.356(4) ?
O1 C7 . 1.423(5) ?
O2 C11 . 1.365(4) ?
O2 C14 . 1.421(4) ?
O3 C18 . 1.358(4) ?
O3 C21 . 1.433(4) ?
C1 C6 . 1.393(5) ?
C1 C2 . 1.392(4) ?
C2 C3 . 1.377(5) ?
C3 C4 . 1.391(5) ?
C4 C5 . 1.390(5) ?
C5 C6 . 1.390(5) ?
C8 C13 . 1.380(4) ?
C8 C9 . 1.385(4) ?
C9 C10 . 1.385(5) ?
C10 C11 . 1.384(5) ?
C11 C12 . 1.382(5) ?
C12 C13 . 1.389(5) ?
C15 C20 . 1.388(4) ?
C15 C16 . 1.400(4) ?
C16 C17 . 1.369(5) ?
C17 C18 . 1.389(4) ?
C18 C19 . 1.397(4) ?
C19 C20 . 1.381(5) ?
