#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/93/2009375.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_2009375
loop_
_publ_author_name
'Staples, R.J.'
'Elduque, A.'
'Grant, T.'
'Fackler, J.P. Jr'
_publ_section_title
;
 Structure of trichloro(triphenylphosphine)gold(III),
 [AuCl₃{P(C₆H₅)₃}]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              39
_journal_page_last               40
_journal_paper_doi               10.1107/S0108270193006043
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H15 Au Cl3 P'
_chemical_formula_weight         565.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.881(5)
_cell_length_b                   13.393(6)
_cell_length_c                   14.396(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1904.9(14)
_diffrn_measurement_device       'Nicolet? R3m/E'
_diffrn_measurement_method       Wycoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3839
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.213
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.97
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.71
_refine_diff_density_min         -1.45
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2521
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[σ²(Fₒ)+0.00019Fₒ²]⁻¹
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          2521
_reflns_number_total             3721
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            cr1064.cif
_cod_data_source_block           cr1064_structure_1_of_1
_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:

'_refine_ls_weighting_scheme' value
'w=[\s^2^(F~o~)+0.00019F~o~^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=[\s^2^(F~o~)+0.00019F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1905.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Au1 Cl3 P1 C18 H15'
_cod_database_code               2009375
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
Au(1) .44470(10) -.05390(10) .14020(10) .0340(10)
Cl(1) .6507(2) .0222(2) .1365(2) .0620(10)
Cl(2) .2367(2) -.12810(10) .14790(10) .0510(10)
Cl(3) .5326(2) -.1960(2) .06720(10) .0600(10)
P(1) .3507(2) .07880(10) .22150(10) .0330(10)
C(1) .1853(6) .1107(5) .1710(5) .035(2)
C(2) .1659(7) .1029(5) .0753(5) .046(2)
C(3) .0429(7) .1285(6) .0355(5) .055(3)
C(4) -.0613(7) .1615(6) .0903(6) .059(3)
C(5) -.0416(7) .1693(7) .1840(7) .068(3)
C(6) .0815(7) .1445(6) .2260(5) .053(3)
C(7) .4505(6) .1928(5) .2236(4) .035(2)
C(8) .4226(6) .2679(5) .1592(5) .042(2)
C(9) .4992(8) .3573(6) .1618(6) .057(3)
C(10) .5988(8) .3685(7) .2269(6) .061(3)
C(11) .6279(7) .2958(7) .2906(6) .059(3)
C(12) .5552(6) .2059(5) .2886(5) .047(3)
C(13) .3355(6) .0396(5) .3417(5) .037(2)
C(14) .2941(7) .1108(5) .4070(5) .047(3)
C(15) .2750(8) .0835(6) .4981(5) .059(3)
C(16) .2968(8) -.0149(7) .5257(5) .060(3)
C(17) .3386(8) -.0850(6) .4632(5) .057(3)
C(18) .3576(7) -.0581(5) .3705(5) .047(2)
H(2) .2381 .0797 .0370 ?
H(3) .0298 .1234 -.0305 ?
H(4) -.1472 .1789 .0627 ?
H(5) -.1144 .1924 .2219 ?
H(6) .0941 .1507 .2920 ?
H(8) .3520 .2591 .1133 ?
H(9) .4808 .4097 .1178 ?
H(10) .6503 .4292 .2282 ?
H(11) .6977 .3062 .3367 ?
H(12) .5774 .1534 .3316 ?
H(14) .2791 .1786 .3881 ?
H(15) .2467 .1324 .5426 ?
H(16) .2822 -.0338 .5890 ?
H(17) .3548 -.1524 .4829 ?
H(18) .3862 -.1074 .3265 ?
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
Cl(1) Au(1) Cl(2) 178.40(10) yes
Cl(2) Au(1) Cl(3) 90.50(10) yes
Cl(2) Au(1) P(1) 86.60(10) yes
Au(1) P(1) C(1) 109.8(2) yes
C(1) P(1) C(7) 107.0(3) yes
C(1) P(1) C(13) 111.1(3) yes
P(1) C(1) C(2) 119.0(5) yes
C(2) C(1) C(6) 120.0(6) yes
C(2) C(3) C(4) 120.2(7) yes
C(4) C(5) C(6) 121.5(8) yes
P(1) C(7) C(8) 119.5(5) yes
C(8) C(7) C(12) 119.6(6) yes
C(8) C(9) C(10) 119.5(7) yes
C(10) C(11) C(12) 119.7(7) yes
P(1) C(13) C(14) 118.0(5) yes
C(14) C(13) C(18) 119.1(6) yes
C(14) C(15) C(16) 119.9(7) yes
C(16) C(17) C(18) 119.8(7) yes
Cl(1) Au(1) Cl(3) 90.90(10) yes
Cl(1) Au(1) P(1) 91.90(10) yes
Cl(3) Au(1) P(1) 175.50(10) yes
Au(1) P(1) C(7) 115.4(2) yes
Au(1) P(1) C(13) 107.3(2) yes
C(7) P(1) C(13) 106.2(3) yes
P(1) C(1) C(6) 121.0(5) yes
C(1) C(2) C(3) 120.0(7) yes
C(3) C(4) C(5) 119.6(7) yes
C(1) C(6) C(5) 118.8(7) yes
P(1) C(7) C(12) 120.9(5) yes
C(7) C(8) C(9) 119.5(6) yes
C(9) C(10) C(11) 121.9(8) yes
C(7) C(12) C(11) 119.7(7) yes
P(1) C(13) C(18) 122.8(5) yes
C(13) C(14) C(15) 120.2(7) yes
C(15) C(16) C(17) 120.7(7) yes
C(13) C(18) C(17) 120.3(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) Cl(1) 2.278(2) yes
Au(1) Cl(3) 2.347(2) yes
P(1) C(1) 1.828(6) yes
P(1) C(13) 1.817(7) yes
C(1) C(6) 1.382(10) yes
C(3) C(4) 1.379(11) yes
C(5) C(6) 1.390(11) yes
C(7) C(12) 1.394(9) yes
C(9) C(10) 1.357(12) yes
C(11) C(12) 1.402(11) yes
C(13) C(18) 1.389(10) yes
C(15) C(16) 1.392(12) yes
C(17) C(18) 1.398(11) yes
Au(1) Cl(2) 2.287(2) yes
Au(1) P(1) 2.329(2) yes
P(1) C(7) 1.818(6) yes
C(1) C(2) 1.392(10) yes
C(2) C(3) 1.379(10) yes
C(4) C(5) 1.364(14) yes
C(7) C(8) 1.392(9) yes
C(8) C(9) 1.418(10) yes
C(10) C(11) 1.366(12) yes
C(13) C(14) 1.404(10) yes
C(14) C(15) 1.378(11) yes
C(16) C(17) 1.368(11) yes
