#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007361.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_2007361
loop_
_publ_author_name
'Al-Arfaj, A.R.'
'Reibenspies, J.H.'
'Hussain, M. Sakhawat'
'Isab, A.A.'
_publ_section_title
;
 R₃PAuCN Complexes: [{Ph₂(cyclohexyl)P}AuCN] and
 [{(m-Tolyl)₃P}AuCN]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               719
_journal_paper_doi               10.1107/S0108270197017198
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Au(CN)(C21 H21 P)]'
_chemical_formula_structural     '[(m-tolyl)3PAuCN]'
_chemical_formula_sum            'C22 H21 Au N P'
_chemical_formula_weight         527.33
_chemical_name_common            cyanogold-phosphine
_chemical_name_systematic        Cyano-tri-(m-tolyl)phosphinegold(I)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.312(2)
_cell_length_b                   12.996(3)
_cell_length_c                   13.308(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18
_cell_volume                     1956.4(7)
_computing_cell_refinement       P3VAX
_computing_data_collection       'P3VAX (Siemens, 1990a)'
_computing_data_reduction        'XDISK (Siemens, 1990b)'
_computing_molecular_graphics    'XP (Siemens, 1990c)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3M'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1974
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.605
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    'Floatation in dibromoethane--CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.811
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.01(2)'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          .0325
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0562P)²+1.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_obs         .0780
_reflns_number_observed          1806
_reflns_number_total             1972
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            na1329.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.0P] 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^)+(0.0562P)^2^+1.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Au1 .82513(3) 1.06890(3) .76539(3) .0433(2) Uani d . 1 . Au
P1 1.0062(2) 1.1224(2) .7099(2) .0382(6) Uani d . 1 . P
N1 .5673(14) 1.0270(10) .8329(10) .087(4) Uani d . 1 . N
C1 .6535(8) 1.0345(8) .8121(8) .038(2) Uani d . 1 . C
C2 1.1124(8) 1.0225(7) .6761(7) .035(2) Uani d . 1 . C
C3 1.1498(11) 1.0056(9) .5783(8) .051(3) Uani d . 1 . C
H3A 1.1186(11) 1.0446(9) .5260(8) .061 Uiso calc R 1 . H
C4 1.2337(11) .9305(10) .5585(9) .064(3) Uani d . 1 . C
H4A 1.2588(11) .9185(10) .4930(9) .076 Uiso calc R 1 . H
C5 1.2795(11) .8737(10) .6368(10) .061(3) Uani d . 1 . C
H5A 1.3343(11) .8224(10) .6228(10) .073 Uiso calc R 1 . H
C6 1.2469(9) .8905(9) .7343(9) .049(3) Uani d . 1 . C
C7 1.1611(8) .9640(8) .7531(7) .039(2) Uani d . 1 . C
H7A 1.1356(8) .9745(8) .8188(7) .047 Uiso calc R 1 . H
C8 1.3003(12) .8319(9) .8211(11) .072(4) Uani d . 1 . C
H8A 1.2650(12) .8545(9) .8828(11) .108 Uiso calc R 1 . H
H8B 1.3839(12) .8442(9) .8232(11) .108 Uiso calc R 1 . H
H8C 1.2860(12) .7596(9) .8123(11) .108 Uiso calc R 1 . H
C9 1.0840(9) 1.2042(8) .7983(7) .037(2) Uani d . 1 . C
C10 1.0230(10) 1.2587(9) .8696(8) .047(3) Uani d . 1 . C
H10A .9412(10) 1.2527(9) .8737(8) .057 Uiso calc R 1 . H
C11 1.0831(10) 1.3231(8) .9363(8) .048(3) Uani d . 1 . C
H11A 1.0418(10) 1.3598(8) .9850(8) .057 Uiso calc R 1 . H
C12 1.2052(9) 1.3318(7) .9289(8) .042(2) Uani d . 1 . C
H12A 1.2454(9) 1.3752(7) .9727(8) .051 Uiso calc R 1 . H
C13 1.2670(10) 1.2777(8) .8584(8) .039(2) Uani d . 1 . C
C14 1.2078(8) 1.2136(8) .7945(7) .039(2) Uani d . 1 . C
H14A 1.2501(8) 1.1755(8) .7475(7) .047 Uiso calc R 1 . H
C15 1.4000(10) 1.2884(10) .8516(10) .054(3) Uani d . 1 . C
H15A 1.4292(10) 1.2457(10) .7982(10) .081 Uiso calc R 1 . H
H15B 1.4351(10) 1.2675(10) .9139(10) .081 Uiso calc R 1 . H
H15C 1.4200(10) 1.3589(10) .8382(10) .081 Uiso calc R 1 . H
C16 .9824(9) 1.1997(8) .5965(7) .037(2) Uani d . 1 . C
C19 .9069(10) 1.1629(8) .5244(8) .045(3) Uani d . 1 . C
H19A .8701(10) 1.0996(8) .5333(8) .054 Uiso calc R 1 . H
C20 .8851(12) 1.2199(10) .4380(9) .059(3) Uani d . 1 . C
H20A .8373(12) 1.1932(10) .3875(9) .070 Uiso calc R 1 . H
C21 .9345(10) 1.3164(9) .4274(9) .050(3) Uani d . 1 . C
H21A .9156(10) 1.3562(9) .3716(9) .060 Uiso calc R 1 . H
C22 1.0122(10) 1.3546(8) .4992(8) .044(2) Uani d . 1 . C
C23 1.0337(9) 1.2964(8) .5847(7) .039(2) Uani d . 1 . C
H23A 1.0829(9) 1.3223(8) .6346(7) .046 Uiso calc R 1 . H
C24 1.0683(13) 1.4574(9) .4848(9) .065(4) Uani d . 1 . C
H24A 1.1189(13) 1.4723(9) .5409(9) .098 Uiso calc R 1 . H
H24B 1.0080(13) 1.5092(9) .4801(9) .098 Uiso calc R 1 . H
H24C 1.1142(13) 1.4571(9) .4241(9) .098 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'
N N 0.0061 0.0033 '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'
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
C1 Au1 P1 174.3(3) yes
C9 P1 C2 104.9(4) ?
C9 P1 C16 106.5(5) ?
C2 P1 C16 106.5(4) ?
C9 P1 Au1 113.8(3) yes
C2 P1 Au1 116.9(3) yes
C16 P1 Au1 107.5(3) yes
N1 C1 Au1 172.9(13) yes
C3 C2 C7 119.0(10) ?
C3 C2 P1 123.0(8) ?
C7 C2 P1 117.9(7) ?
C2 C3 C4 119.9(10) ?
C5 C4 C3 119.4(10) ?
C6 C5 C4 122.1(12) ?
C5 C6 C7 118.1(11) ?
C5 C6 C8 122.5(12) ?
C7 C6 C8 119.4(11) ?
C6 C7 C2 121.4(9) ?
C10 C9 C14 118.8(10) ?
C10 C9 P1 120.5(8) ?
C14 C9 P1 120.7(8) ?
C9 C10 C11 120.3(10) ?
C12 C11 C10 119.2(11) ?
C13 C12 C11 121.1(10) ?
C12 C13 C14 119.4(10) ?
C12 C13 C15 120.2(11) ?
C14 C13 C15 120.4(10) ?
C13 C14 C9 121.3(10) ?
C19 C16 C23 119.7(9) ?
C19 C16 P1 118.5(8) ?
C23 C16 P1 121.7(7) ?
C16 C19 C20 120.2(10) ?
pC21 C20 C19 119.9(11) ?
C20 C21 C22 120.6(11) ?
C21 C22 C23 118.7(10) ?
C21 C22 C24 120.0(10) ?
C23 C22 C24 121.3(10) ?
C22 C23 C16 120.7(10) ?
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 C1 . 2.087(10) yes
Au1 P1 . 2.286(3) yes
P1 C9 . 1.814(10) yes
P1 C2 . 1.826(10) yes
P1 C16 . 1.833(10) yes
N1 C1 . 1.02(2) yes
C2 C3 . 1.386(14) ?
C2 C7 . 1.390(13) ?
C3 C4 . 1.39(2) ?
C4 C5 . 1.38(2) ?
C5 C6 . 1.37(2) ?
C6 C7 . 1.38(2) ?
C6 C8 . 1.51(2) ?
C9 C10 . 1.371(15) ?
C9 C14 . 1.406(14) ?
C10 C11 . 1.40(2) ?
C11 C12 . 1.39(2) ?
C12 C13 . 1.366(14) ?
C13 C14 . 1.366(14) ?
C13 C15 . 1.513(15) ?
C16 C19 . 1.371(14) ?
C16 C23 . 1.393(14) ?
C19 C20 . 1.39(2) ?
C20 C21 . 1.38(2) ?
C21 C22 . 1.391(15) ?
C22 C23 . 1.387(14) ?
C22 C24 . 1.49(2) ?
