#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010249.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_2010249
loop_
_publ_author_name
'Cookson, P. D.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Chloro[tri(p-tolyl)phosphine]gold(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1896
_journal_page_last               1898
_journal_paper_doi               10.1107/S0108270194007821
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H21 Au1 Cl1 P1'
_chemical_formula_sum            'C21 H21 Au Cl P'
_chemical_formula_weight         536.79
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.674(2)
_cell_length_b                   21.597(6)
_cell_length_c                   19.174(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.16
_cell_measurement_theta_min      25.42
_cell_volume                     3958.4(14)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  5.86
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7921
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.625
_exptl_absorpt_correction_T_max  1.035
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   ' refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.5654
_refine_diff_density_min         -0.5427
_refine_ls_goodness_of_fit_obs   1.340
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0290
_reflns_number_observed          3487
_reflns_number_total             7461
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            as1129.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 90 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3958.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 Au1 Cl1 P1'
_cod_database_code               2010249
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+z'
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_calc_attached_atom
Au(1) 0.05758(5) 0.51914(2) 0.21966(2) 0.0644 Uani ? ?
Au(2) 0.43135(5) 0.20720(2) 0.05019(2) 0.0650 Uani ? ?
Cl(1) -0.0441(3) 0.4468(2) 0.2798(2) 0.1058 Uani ? ?
Cl(2) 0.5560(3) 0.2693(2) -0.0115(2) 0.1092 Uani ? ?
P(1) 0.1615(3) 0.58740(10) 0.16000(10) 0.0554 Uani ? ?
P(2) 0.3103(3) 0.14650(10) 0.11110(10) 0.0539 Uani ? ?
C(111) 0.2059(9) 0.6582(5) 0.2069(5) 0.0483 Uani ? ?
C(112) 0.2260(10) 0.7128(5) 0.1724(5) 0.0567 Uani ? ?
C(113) 0.2580(10) 0.7666(5) 0.2089(6) 0.0606 Uani ? ?
C(114) 0.2735(10) 0.7663(6) 0.2816(6) 0.0610 Uani ? ?
C(115) 0.2540(10) 0.7123(6) 0.3158(5) 0.0627 Uani ? ?
C(116) 0.2214(10) 0.6588(5) 0.2793(6) 0.0558 Uani ? ?
C(117) 0.3090(10) 0.8262(6) 0.3215(6) 0.0965 Uani ? ?
C(121) 0.0572(10) 0.6103(5) 0.0773(5) 0.0512 Uani ? ?
C(122) -0.0790(10) 0.6229(6) 0.0767(5) 0.0690 Uani ? ?
C(123) -0.1610(10) 0.6405(6) 0.0161(7) 0.0807 Uani ? ?
C(124) -0.1090(10) 0.6455(5) -0.0450(6) 0.0677 Uani ? ?
C(125) 0.0290(10) 0.6362(7) -0.0431(6) 0.1111 Uani ? ?
C(126) 0.1110(10) 0.6179(7) 0.0178(6) 0.0984 Uani ? ?
C(127) -0.1970(10) 0.6636(6) -0.1139(6) 0.0971 Uani ? ?
C(131) 0.3212(10) 0.5573(5) 0.1368(5) 0.0521 Uani ? ?
C(132) 0.4380(10) 0.5909(5) 0.1363(6) 0.0654 Uani ? ?
C(133) 0.5580(10) 0.5663(6) 0.1195(6) 0.0719 Uani ? ?
C(134) 0.5610(10) 0.5065(6) 0.0991(5) 0.0587 Uani ? ?
C(135) 0.4440(10) 0.4720(5) 0.0975(6) 0.0725 Uani ? ?
C(136) 0.3260(10) 0.4970(6) 0.1154(6) 0.0724 Uani ? ?
C(137) 0.6920(10) 0.4770(6) 0.0830(6) 0.0934 Uani ? ?
C(211) 0.3993(10) 0.0764(5) 0.1380(5) 0.0506 Uani ? ?
C(212) 0.5100(10) 0.0565(7) 0.1066(6) 0.0865 Uani ? ?
C(213) 0.5780(10) 0.0024(7) 0.1269(8) 0.0935 Uani ? ?
C(214) 0.5390(10) -0.0318(6) 0.1787(7) 0.0759 Uani ? ?
C(215) 0.4340(10) -0.0114(6) 0.2114(5) 0.0752 Uani ? ?
C(216) 0.3670(10) 0.0416(6) 0.1926(6) 0.0687 Uani ? ?
C(217) 0.6160(10) -0.0916(6) 0.1991(7) 0.1208 Uani ? ?
C(221) 0.1420(10) 0.1271(6) 0.0643(5) 0.0572 Uani ? ?
C(222) 0.0730(10) 0.0740(6) 0.0747(6) 0.0822 Uani ? ?
C(223) -0.0600(10) 0.0632(7) 0.0398(7) 0.0939 Uani ? ?
C(224) -0.1260(10) 0.1054(7) -0.0046(6) 0.0738 Uani ? ?
C(225) -0.0590(10) 0.1595(7) -0.0129(6) 0.0971 Uani ? ?
C(226) 0.0710(10) 0.1689(6) 0.0209(6) 0.0930 Uani ? ?
C(227) -0.2690(10) 0.0932(7) -0.0447(6) 0.1047 Uani ? ?
C(231) 0.2738(10) 0.1817(4) 0.1905(5) 0.0457 Uani ? ?
C(232) 0.3779(10) 0.2063(5) 0.2363(6) 0.0643 Uani ? ?
C(233) 0.3540(10) 0.2368(5) 0.2953(6) 0.0642 Uani ? ?
C(234) 0.2230(10) 0.2472(6) 0.3089(5) 0.0610 Uani ? ?
C(235) 0.1190(10) 0.2226(6) 0.2623(6) 0.0864 Uani ? ?
C(236) 0.1410(10) 0.1907(6) 0.2046(5) 0.0773 Uani ? ?
C(237) 0.1950(10) 0.2811(6) 0.3714(6) 0.0915 Uani ? ?
H(17a) 0.3162 0.8185 0.3718 0.1076 Uani ? ?
H(17b) 0.3970 0.8420 0.3109 0.1076 Uani ? ?
H(17c) 0.2354 0.8563 0.3073 0.1086 Uani ? ?
H(17d) -0.1621 0.7021 -0.1305 0.1009 Uani ? ?
H(17e) -0.1921 0.6314 -0.1486 0.1009 Uani ? ?
H(17f) -0.2933 0.6691 -0.1067 0.0813 Uani ? ?
H(17g) 0.7200 0.4441 0.1167 0.1044 Uani ? ?
H(17h) 0.6756 0.4599 0.0357 0.1044 Uani ? ?
H(17i) 0.7657 0.5078 0.0862 0.0832 Uani ? ?
H(27a) 0.5765 -0.1112 0.2370 0.1300 Uani ? ?
H(27b) 0.6064 -0.1190 0.1586 0.1300 Uani ? ?
H(27c) 0.7142 -0.0828 0.2147 0.1073 Uani ? ?
H(27d) -0.3340 0.1243 -0.0324 0.1137 Uani ? ?
H(27e) -0.2661 0.0950 -0.0949 0.1137 Uani ? ?
H(27f) -0.3006 0.0525 -0.0325 0.0883 Uani ? ?
H(27g) 0.2824 0.2953 0.3982 0.1046 Uani ? ?
H(27h) 0.1356 0.3164 0.3567 0.1046 Uani ? ?
H(27i) 0.1480 0.2540 0.4006 0.1078 Uani ? ?
H(112) 0.2175 0.7130 0.1213 0.0650 Uani ? ?
H(113) 0.2690 0.8048 0.1838 0.0723 Uani ? ?
H(115) 0.2642 0.7120 0.3669 0.0743 Uani ? ?
H(116) 0.2088 0.6209 0.3047 0.0652 Uani ? ?
H(122) -0.1188 0.6193 0.1199 0.0806 Uani ? ?
H(123) -0.2589 0.6497 0.0168 0.0913 Uani ? ?
H(125) 0.0700 0.6425 -0.0855 0.1259 Uani ? ?
H(126) 0.2104 0.6104 0.0178 0.1086 Uani ? ?
H(132) 0.4364 0.6345 0.1484 0.0753 Uani ? ?
H(133) 0.6411 0.5917 0.1221 0.0826 Uani ? ?
H(135) 0.4449 0.4289 0.0834 0.0841 Uani ? ?
H(136) 0.2431 0.4715 0.1130 0.0813 Uani ? ?
H(212) 0.5397 0.0812 0.0694 0.1031 Uani ? ?
H(213) 0.6543 -0.0113 0.1035 0.1059 Uani ? ?
H(215) 0.4057 -0.0357 0.2494 0.0866 Uani ? ?
H(216) 0.2945 0.0557 0.2184 0.0832 Uani ? ?
H(222) 0.1186 0.0431 0.1071 0.0938 Uani ? ?
H(223) -0.1070 0.0247 0.0475 0.1099 Uani ? ?
H(225) -0.1055 0.1915 -0.0435 0.1108 Uani ? ?
H(226) 0.1160 0.2080 0.0138 0.1073 Uani ? ?
H(232) 0.4733 0.2021 0.2271 0.0734 Uani ? ?
H(233) 0.4330 0.2516 0.3284 0.0791 Uani ? ?
H(235) 0.0231 0.2283 0.2706 0.0988 Uani ? ?
H(236) 0.0619 0.1739 0.1730 0.1099 Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
Au -2.013 8.802 'International Tables'
Cl 0.148 0.159 'International Tables'
P 0.102 0.094 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 2
-1 -3 -1
-1 -1 3
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) P(1) 178.10(10) yes
Cl(2) Au(2) P(2) 179.60(10) yes
Au(1) P(1) C(111) 113.8(4) yes
Au(1) P(1) C(121) 113.6(3) yes
Au(1) P(1) C(131) 111.5(4) yes
C(111) P(1) C(121) 105.3(5) yes
C(111) P(1) C(131) 106.5(5) yes
C(121) P(1) C(131) 105.5(4) yes
Au(2) P(2) C(211) 112.7(3) yes
Au(2) P(2) C(221) 113.0(4) yes
Au(2) P(2) C(231) 112.9(3) yes
C(211) P(2) C(221) 108.0(5) yes
C(211) P(2) C(231) 105.4(5) yes
C(221) P(2) C(231) 104.1(4) yes
P(1) C(111) C(112) 121.9(8) no
P(1) C(111) C(116) 119.8(9) no
C(112) C(111) C(116) 118.3(10) no
C(111) C(112) C(113) 121.2(9) no
C(112) C(113) C(114) 119.0(10) no
C(113) C(114) C(115) 119.0(10) no
C(113) C(114) C(117) 119.0(10) no
C(115) C(114) C(117) 121.0(10) no
C(114) C(115) C(116) 121.0(10) no
C(111) C(116) C(115) 120.0(10) no
P(1) C(121) C(122) 118.5(8) no
P(1) C(121) C(126) 122.7(8) no
C(122) C(121) C(126) 118.7(10) no
C(121) C(122) C(123) 120.6(10) no
C(122) C(123) C(124) 121.0(10) no
C(123) C(124) C(125) 117.0(10) no
C(123) C(124) C(127) 122.0(10) no
C(125) C(124) C(127) 119.0(10) no
C(124) C(125) C(126) 120.0(10) no
C(121) C(126) C(125) 120.0(10) no
P(1) C(131) C(132) 124.2(9) no
P(1) C(131) C(136) 119.4(9) no
C(132) C(131) C(136) 116.3(10) no
C(131) C(132) C(133) 122.0(10) no
C(132) C(133) C(134) 120.0(10) no
C(133) C(134) C(135) 118.0(10) no
C(133) C(134) C(137) 121.0(10) no
C(135) C(134) C(137) 119.0(10) no
C(134) C(135) C(136) 120.0(10) no
C(131) C(136) C(135) 121.0(10) no
P(2) C(211) C(212) 120.9(9) no
P(2) C(211) C(216) 122.3(9) no
C(212) C(211) C(216) 116.0(10) no
C(211) C(212) C(213) 120.0(10) no
C(212) C(213) C(214) 120.0(10) no
C(213) C(214) C(215) 118.0(10) no
C(213) C(214) C(217) 118.0(10) no
C(215) C(214) C(217) 122.0(10) no
C(214) C(215) C(216) 121.0(10) no
C(211) C(216) C(215) 121.0(10) no
P(2) C(221) C(222) 123.7(9) no
P(2) C(221) C(226) 119.6(9) no
C(222) C(221) C(226) 116.4(10) no
C(221) C(222) C(223) 120.0(10) no
C(222) C(223) C(224) 120.0(10) no
C(223) C(224) C(225) 118.0(10) no
C(223) C(224) C(227) 121.0(10) no
C(225) C(224) C(227) 120.0(10) no
C(224) C(225) C(226) 120.0(10) no
C(221) C(226) C(225) 123.0(10) no
P(2) C(231) C(232) 120.0(8) no
P(2) C(231) C(236) 123.0(8) no
C(232) C(231) C(236) 116.7(9) no
C(231) C(232) C(233) 122.0(9) no
C(232) C(233) C(234) 121.8(10) no
C(233) C(234) C(235) 115.8(10) no
C(233) C(234) C(237) 122.0(10) no
C(235) C(234) C(237) 121.5(10) no
C(234) C(235) C(236) 123.1(10) no
C(231) C(236) C(235) 120.5(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) Cl(1) . . 2.255(3) yes
Au(1) P(1) . . 2.201(3) yes
Au(2) Cl(2) . . 2.256(3) yes
Au(2) P(2) . . 2.208(3) yes
P(1) C(111) . . 1.790(10) yes
P(1) C(121) . . 1.812(10) yes
P(1) C(131) . . 1.794(9) yes
P(2) C(211) . . 1.780(10) yes
P(2) C(221) . . 1.786(10) yes
P(2) C(231) . . 1.783(9) yes
C(111) C(112) . . 1.380(10) no
C(111) C(116) . . 1.370(10) no
C(112) C(113) . . 1.370(10) no
C(113) C(114) . . 1.380(10) no
C(114) C(115) . . 1.360(10) no
C(114) C(117) . . 1.520(10) no
C(115) C(116) . . 1.360(10) no
C(121) C(122) . . 1.340(10) no
C(121) C(126) . . 1.340(10) no
C(122) C(123) . . 1.360(10) no
C(123) C(124) . . 1.350(10) no
C(124) C(125) . . 1.340(10) no
C(124) C(127) . . 1.510(10) no
C(125) C(126) . . 1.370(10) no
C(131) C(132) . . 1.340(10) no
C(131) C(136) . . 1.370(10) no
C(132) C(133) . . 1.360(10) no
C(133) C(134) . . 1.350(10) no
C(134) C(135) . . 1.350(10) no
C(134) C(137) . . 1.490(10) no
C(135) C(136) . . 1.350(10) no
C(211) C(212) . . 1.370(10) no
C(211) C(216) . . 1.360(10) no
C(212) C(213) . . 1.37(2) no
C(213) C(214) . . 1.34(2) no
C(214) C(215) . . 1.350(10) no
C(214) C(217) . . 1.51(2) no
C(215) C(216) . . 1.330(10) no
C(221) C(222) . . 1.360(10) no
C(221) C(226) . . 1.340(10) no
C(222) C(223) . . 1.380(10) no
C(223) C(224) . . 1.340(10) no
C(224) C(225) . . 1.360(10) no
C(224) C(227) . . 1.500(10) no
C(225) C(226) . . 1.340(10) no
C(231) C(232) . . 1.340(10) no
C(231) C(236) . . 1.370(10) no
C(232) C(233) . . 1.360(10) no
C(233) C(234) . . 1.350(10) no
C(234) C(235) . . 1.350(10) no
C(234) C(237) . . 1.460(10) no
C(235) C(236) . . 1.350(10) no
