#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007360.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_2007360
loop_
_publ_author_name
'Al-Arfaj, A. R.'
'Reibenspies, J. H.'
'Hussain, M. S.'
'Isab, A. A.'
_publ_section_title
;
 <i>R</i>~3~PAuCN Complexes: [{Ph~2~(cyclohexyl)P}AuCN] and
 [{(<i>m</i>-Tolyl)~3~P}AuCN]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               719
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Au(CN)(C18 H21 P)]'
_chemical_formula_structural     '[Ph2(cyclohexyl)PAuCN]'
_chemical_formula_sum            'C19 H21 Au N P'
_chemical_formula_weight         491.30
_chemical_name_common            Cyanogold-phosphine
_chemical_name_systematic
;
Cyanodi(phenyl)cyclohexylphosphinegold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.384(2)
_cell_length_b                   17.237(3)
_cell_length_c                   11.307(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1823.3(6)
_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       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6424
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in dibromoethane--CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+11.409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1315
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          2340
_reflns_number_total             3241
_reflns_observed_criterion       I>2sigma(I)
_[local]_cod_data_source_file    na1329.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  P21/n
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1823.2(6)
_cod_database_code               2007360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.0712(4) 0.0523(3) 0.0432(3) -0.0064(2) 0.0156(2) 0.0034(2)
P1 0.058(2) 0.046(2) 0.0421(14) -0.0024(14) 0.0107(13) 0.0046(12)
N1 0.145(14) 0.107(11) 0.069(8) -0.019(10) 0.028(9) 0.008(8)
C1 0.065(8) 0.061(7) 0.044(6) -0.009(6) -0.007(6) 0.005(6)
C2 0.067(8) 0.045(6) 0.052(6) -0.009(6) 0.013(6) 0.010(5)
C3 0.049(7) 0.064(8) 0.063(7) 0.007(6) -0.011(6) -0.002(6)
C4 0.063(8) 0.074(9) 0.081(9) 0.028(7) -0.003(7) 0.005(7)
C5 0.081(10) 0.070(9) 0.083(9) 0.019(8) 0.022(8) -0.005(7)
C6 0.097(11) 0.051(7) 0.090(10) -0.005(7) 0.026(9) -0.016(7)
C7 0.065(9) 0.061(7) 0.074(8) -0.002(7) 0.008(7) -0.013(7)
C8 0.056(7) 0.048(6) 0.043(6) -0.003(5) 0.006(5) -0.004(5)
C9 0.068(9) 0.077(9) 0.064(8) 0.001(7) 0.017(7) 0.016(7)
C10 0.061(9) 0.102(11) 0.073(9) -0.018(8) 0.027(7) -0.006(8)
C11 0.066(9) 0.092(11) 0.082(10) 0.007(8) 0.014(8) -0.007(8)
C12 0.058(8) 0.080(10) 0.072(8) 0.013(7) -0.017(7) -0.005(7)
C13 0.074(9) 0.058(7) 0.050(6) -0.002(7) 0.002(6) -0.001(6)
C14 0.039(6) 0.065(7) 0.045(6) 0.006(5) -0.005(5) 0.001(5)
C15 0.101(11) 0.052(7) 0.054(7) -0.012(7) 0.020(7) 0.003(6)
C16 0.082(10) 0.060(8) 0.077(9) -0.009(7) -0.007(8) -0.009(7)
C17 0.098(11) 0.069(9) 0.045(7) 0.011(8) -0.014(7) -0.015(6)
C18 0.090(11) 0.108(12) 0.042(7) -0.015(9) -0.002(7) -0.014(7)
C19 0.082(10) 0.066(8) 0.058(7) -0.008(7) 0.018(7) 0.013(6)
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_type_symbol
Au1 0.10475(5) 0.86739(3) 0.15437(4) 0.0550(2) Uani d . 1 Au
P1 -0.0028(3) 0.8156(2) 0.3106(2) 0.0484(7) Uani d . 1 P
N1 0.2736(18) 0.9330(9) -0.0487(12) 0.106(5) Uani d . 1 N
C1 0.2106(14) 0.9101(7) 0.0139(10) 0.057(3) Uani d . 1 C
C2 0.0415(13) 0.7119(6) 0.3277(10) 0.054(3) Uani d . 1 C
H2A -0.0138(13) 0.6905(6) 0.3900(10) 0.065 Uiso calc R 1 H
C3 0.2012(13) 0.6994(7) 0.3642(11) 0.059(3) Uani d . 1 C
H3A 0.2584(13) 0.7244(7) 0.3075(11) 0.071 Uiso calc R 1 H
H3B 0.2253(13) 0.7224(7) 0.4415(11) 0.071 Uiso calc R 1 H
C4 0.2342(15) 0.6118(8) 0.3688(13) 0.073(4) Uani d . 1 C
H4A 0.3357(15) 0.6044(8) 0.3888(13) 0.088 Uiso calc R 1 H
H4B 0.1833(15) 0.5881(8) 0.4308(13) 0.088 Uiso calc R 1 H
C5 0.1928(16) 0.5720(8) 0.2537(13) 0.077(4) Uani d . 1 C
H5A 0.2132(16) 0.5170(8) 0.2617(13) 0.092 Uiso calc R 1 H
H5B 0.2495(16) 0.5926(8) 0.1927(13) 0.092 Uiso calc R 1 H
C6 0.0342(17) 0.5833(7) 0.2157(14) 0.078(4) Uani d . 1 C
H6A -0.0225(17) 0.5577(7) 0.2723(14) 0.094 Uiso calc R 1 H
H6B 0.0124(17) 0.5593(7) 0.1389(14) 0.094 Uiso calc R 1 H
C7 -0.0066(15) 0.6702(7) 0.2081(12) 0.067(3) Uani d . 1 C
H7A -0.1093(15) 0.6752(7) 0.1920(12) 0.080 Uiso calc R 1 H
H7B 0.0392(15) 0.6944(7) 0.1436(12) 0.080 Uiso calc R 1 H
C8 -0.1948(12) 0.8263(6) 0.2976(9) 0.049(3) Uani d . 1 C
C9 -0.2848(15) 0.7915(8) 0.3745(11) 0.069(4) Uani d . 1 C
H9A -0.2451(15) 0.7587(8) 0.4335(11) 0.083 Uiso calc R 1 H
C10 -0.4310(15) 0.8041(9) 0.3662(13) 0.078(4) Uani d . 1 C
H10A -0.4885(15) 0.7807(9) 0.4194(13) 0.093 Uiso calc R 1 H
C11 -0.4893(17) 0.8516(9) 0.2781(14) 0.080(4) Uani d . 1 C
H11A -0.5868(17) 0.8619(9) 0.2746(14) 0.096 Uiso calc R 1 H
C12 -0.4104(14) 0.8843(8) 0.1957(13) 0.071(4) Uani d . 1 C
H12A -0.4528(14) 0.9141(8) 0.1341(13) 0.085 Uiso calc R 1 H
C13 -0.2639(15) 0.8715(7) 0.2071(11) 0.061(3) Uani d . 1 C
H13A -0.2085(15) 0.8942(7) 0.1518(11) 0.073 Uiso calc R 1 H
C14 0.0569(11) 0.8614(7) 0.4502(9) 0.050(3) Uani d . 1 C
C15 0.1368(16) 0.9290(7) 0.4501(11) 0.068(4) Uani d . 1 C
H15A 0.1613(16) 0.9491(7) 0.3781(11) 0.082 Uiso calc R 1 H
C16 0.1811(15) 0.9673(8) 0.5536(12) 0.074(4) Uani d . 1 C
H16A 0.2311(15) 1.0137(8) 0.5506(12) 0.088 Uiso calc R 1 H
C17 0.1511(16) 0.9364(8) 0.6622(10) 0.072(4) Uani d . 1 C
H17A 0.1834(16) 0.9607(8) 0.7327(10) 0.086 Uiso calc R 1 H
C18 0.0735(16) 0.8701(9) 0.6632(11) 0.080(4) Uani d . 1 C
H18A 0.0504(16) 0.8502(9) 0.7357(11) 0.096 Uiso calc R 1 H
C19 0.0271(15) 0.8305(8) 0.5596(11) 0.068(4) Uani d . 1 C
H19A -0.0231(15) 0.7841(8) 0.5634(11) 0.081 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 177.0(4) yes
C8 P1 C14 105.3(5) ?
C8 P1 C2 108.9(5) ?
C14 P1 C2 106.2(5) ?
C8 P1 Au1 113.3(4) yes
C14 P1 Au1 112.2(4) yes
C2 P1 Au1 110.5(4) yes
N1 C1 Au1 173.1(4) yes
C3 C2 C7 112.1(10) ?
C3 C2 P1 111.8(8) ?
C7 C2 P1 107.9(8) ?
C4 C3 C2 109.6(10) ?
C5 C4 C3 112.5(11) ?
C4 C5 C6 111.5(11) ?
C5 C6 C7 111.7(11) ?
C6 C7 C2 110.1(11) ?
C9 C8 C13 115.2(12) ?
C9 C8 P1 123.7(9) ?
C13 C8 P1 121.1(9) ?
C10 C9 C8 122.4(13) ?
C11 C10 C9 118.7(13) ?
C12 C11 C10 122.6(14) ?
C11 C12 C13 117.4(13) ?
C12 C13 C8 123.6(12) ?
C15 C14 C19 117.9(11) ?
C15 C14 P1 119.7(9) ?
C19 C14 P1 122.4(10) ?
C16 C15 C14 121.9(11) ?
C15 C16 C17 119.9(12) ?
C18 C17 C16 118.5(11) ?
C17 C18 C19 122.5(13) ?
C14 C19 C18 119.1(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 2.073(13) yes
Au1 P1 2.284(3) yes
P1 C8 1.806(12) yes
P1 C14 1.813(11) yes
P1 C2 1.841(11) yes
N1 C1 1.04(2) yes
C2 C3 1.54(2) ?
C2 C7 1.57(2) ?
C3 C4 1.54(2) ?
C4 C5 1.50(2) ?
C5 C6 1.53(2) ?
C6 C7 1.55(2) ?
C8 C9 1.39(2) ?
C8 C13 1.40(2) ?
C9 C10 1.39(2) ?
C10 C11 1.37(2) ?
C11 C12 1.36(2) ?
C12 C13 1.39(2) ?
C14 C15 1.39(2) ?
C14 C19 1.40(2) ?
C15 C16 1.38(2) ?
C16 C17 1.39(2) ?
C17 C18 1.36(2) ?
C18 C19 1.40(2) ?