#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051780
loop_
_publ_author_name
'Strasser, Christoph E.'
'Gabrielli, William F.'
'Esterhuysen, Catharine'
'Schuster, Oliver B.'
'Nogai, Stefan D.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Preparation of tris(azolyl)phosphine gold(i) complexes: digold(i)
 coordination and variation in solid state intermolecular interactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              138
_journal_paper_doi               10.1039/b709896k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C15 H18 N3 P S3'
_chemical_formula_sum            'C15 H18 N3 P S3'
_chemical_formula_weight         367.49
_chemical_melting_point          372
_chemical_name_common            tris(4,5-dimethylthiazol-2-yl)phosphine
_chemical_name_systematic        tris(4,5-dimethylthiazol-2-yl)phosphane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.800(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7604(12)
_cell_length_b                   9.7885(9)
_cell_length_c                   13.9233(13)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.427
_cell_volume                     1702.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω-scans
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9941
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.7989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3327
_reflns_number_total             3606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709896k.txt
_cod_data_source_block           Compound1d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051780
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15467(3) 1.15790(4) 0.29097(3) 0.01483(10) Uani 1 1 d . . .
S1 S 0.14348(3) 0.90395(4) 0.42896(3) 0.01766(10) Uani 1 1 d . . .
N1 N 0.14514(10) 1.15323(13) 0.48552(9) 0.0167(3) Uani 1 1 d . . .
C11 C 0.14615(11) 1.07829(15) 0.40773(11) 0.0157(3) Uani 1 1 d . . .
C12 C 0.14244(12) 0.93480(16) 0.55052(11) 0.0170(3) Uani 1 1 d . . .
C13 C 0.14353(12) 1.07285(16) 0.56704(11) 0.0167(3) Uani 1 1 d . . .
C14 C 0.14494(13) 1.14217(17) 0.66342(11) 0.0219(3) Uani 1 1 d . . .
H14A H 0.2098 1.1980 0.6812 0.033 Uiso 1 1 calc R . .
H14B H 0.1443 1.0731 0.7142 0.033 Uiso 1 1 calc R . .
H14C H 0.0817 1.2007 0.6578 0.033 Uiso 1 1 calc R . .
C15 C 0.14178(14) 0.81887(17) 0.62075(12) 0.0229(3) Uani 1 1 d . . .
H15A H 0.1401 0.8553 0.6860 0.034 Uiso 1 1 calc R . .
H15B H 0.2065 0.7636 0.6242 0.034 Uiso 1 1 calc R . .
H15C H 0.0784 0.7620 0.5980 0.034 Uiso 1 1 calc R . .
S2 S 0.37992(3) 1.02742(4) 0.36983(3) 0.01739(10) Uani 1 1 d . . .
N2 N 0.31113(10) 1.08831(13) 0.18932(9) 0.0168(3) Uani 1 1 d . . .
C21 C 0.28131(12) 1.08411(14) 0.27359(10) 0.0150(3) Uani 1 1 d . . .
C22 C 0.46669(12) 1.00831(15) 0.29086(11) 0.0175(3) Uani 1 1 d . . .
C23 C 0.41524(12) 1.04300(15) 0.19820(11) 0.0170(3) Uani 1 1 d . . .
C24 C 0.46079(13) 1.02896(17) 0.10777(12) 0.0223(3) Uani 1 1 d . . .
H24A H 0.5390 1.0240 0.1263 0.033 Uiso 1 1 calc R . .
H24B H 0.4400 1.1082 0.0651 0.033 Uiso 1 1 calc R . .
H24C H 0.4332 0.9454 0.0727 0.033 Uiso 1 1 calc R . .
C25 C 0.57748(12) 0.95225(16) 0.32437(12) 0.0219(3) Uani 1 1 d . . .
H25A H 0.5774 0.8542 0.3100 0.033 Uiso 1 1 calc R . .
H25B H 0.6008 0.9667 0.3952 0.033 Uiso 1 1 calc R . .
H25C H 0.6267 0.9992 0.2898 0.033 Uiso 1 1 calc R . .
S3 S 0.08679(3) 0.89892(4) 0.15489(3) 0.01700(10) Uani 1 1 d . . .
N3 N -0.03695(10) 1.09879(13) 0.17288(9) 0.0168(3) Uani 1 1 d . . .
C31 C 0.06083(12) 1.05420(15) 0.20429(10) 0.0148(3) Uani 1 1 d . . .
C32 C -0.04270(12) 0.89438(15) 0.08791(10) 0.0158(3) Uani 1 1 d . . .
C33 C -0.09618(12) 1.00872(16) 0.10730(11) 0.0170(3) Uani 1 1 d . . .
C34 C -0.21012(13) 1.04318(18) 0.06334(12) 0.0251(4) Uani 1 1 d . . .
H34A H -0.2546 1.0271 0.1119 0.038 Uiso 1 1 calc R . .
H34B H -0.2353 0.9855 0.0057 0.038 Uiso 1 1 calc R . .
H34C H -0.2151 1.1395 0.0437 0.038 Uiso 1 1 calc R . .
C35 C -0.08259(13) 0.78006(16) 0.01859(11) 0.0208(3) Uani 1 1 d . . .
H35A H -0.1042 0.7032 0.0552 0.031 Uiso 1 1 calc R . .
H35B H -0.0255 0.7506 -0.0143 0.031 Uiso 1 1 calc R . .
H35C H -0.1442 0.8115 -0.0305 0.031 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C21 99.45(7) . . ?
C11 P1 C31 101.59(7) . . ?
C21 P1 C31 99.83(7) . . ?
P1 C11 S1 125.37(9) . . ?
P1 C11 N1 120.62(11) . . ?
S1 C11 N1 113.98(11) . . ?
N1 C13 C14 118.47(13) . . ?
C11 S1 C12 89.96(7) . . ?
C11 N1 C13 111.33(13) . . ?
C12 C13 N1 115.09(13) . . ?
C12 C13 C14 126.43(14) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C12 S1 109.64(11) . . ?
C13 C12 C15 129.65(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C12 S1 120.71(12) . . ?
P1 C21 S2 123.06(8) . . ?
P1 C21 N2 122.24(11) . . ?
S2 C21 N2 113.97(11) . . ?
N2 C23 C24 119.06(13) . . ?
C21 S2 C22 90.06(7) . . ?
C21 N2 C23 111.16(13) . . ?
C22 C23 N2 115.59(14) . . ?
C22 C23 C24 125.28(14) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C22 S2 109.18(11) . . ?
C23 C22 C25 128.73(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C22 S2 121.96(12) . . ?
P1 C31 S3 126.82(9) . . ?
P1 C31 N3 119.14(11) . . ?
S3 C31 N3 114.03(11) . . ?
N3 C33 C34 118.82(13) . . ?
C31 S3 C32 89.85(7) . . ?
C31 N3 C33 111.34(13) . . ?
C32 C33 N3 115.25(13) . . ?
C32 C33 C34 125.93(14) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C32 S3 109.52(11) . . ?
C33 C32 C35 128.46(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C32 S3 121.99(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C11 1.8260(15) . ?
S1 C11 1.7334(15) . ?
S1 C12 1.7220(15) . ?
N1 C11 1.3104(19) . ?
N1 C13 1.3847(19) . ?
C12 C13 1.370(2) . ?
C13 C14 1.500(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C15 1.499(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P1 C21 1.8309(16) . ?
S2 C21 1.7312(15) . ?
S2 C22 1.7227(16) . ?
N2 C21 1.3059(19) . ?
N2 C23 1.3820(19) . ?
C22 C23 1.365(2) . ?
C23 C24 1.497(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 C25 1.499(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P1 C31 1.8247(15) . ?
S3 C31 1.7281(15) . ?
S3 C32 1.7239(15) . ?
N3 C31 1.3097(19) . ?
N3 C33 1.3785(19) . ?
C32 C33 1.366(2) . ?
C33 C34 1.496(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 C35 1.497(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 C32 C33 N3 0.36(17) . . . . ?
S3 C32 C33 C34 179.68(13) . . . . ?
N1 C13 C12 S1 0.01(17) . . . . ?
N1 C13 C12 C15 179.29(15) . . . . ?
N2 C23 C22 S2 2.14(17) . . . . ?
N2 C23 C22 C25 177.98(14) . . . . ?
C11 P1 C21 S2 -24.99(11) . . . . ?
C11 P1 C21 N2 165.30(12) . . . . ?
C11 P1 C31 S3 -83.39(11) . . . . ?
C11 P1 C31 N3 97.76(12) . . . . ?
C11 S1 C12 C13 0.35(12) . . . . ?
C11 S1 C12 C15 -179.01(13) . . . . ?
C11 N1 C13 C12 -0.50(18) . . . . ?
C11 N1 C13 C14 178.52(13) . . . . ?
C12 S1 C11 P1 177.12(10) . . . . ?
C12 S1 C11 N1 -0.66(12) . . . . ?
C13 N1 C11 P1 -177.12(10) . . . . ?
C13 N1 C11 S1 0.77(16) . . . . ?
C14 C13 C12 S1 -178.92(13) . . . . ?
C14 C13 C12 C15 0.4(3) . . . . ?
C21 P1 C11 S1 -59.17(11) . . . . ?
C21 P1 C11 N1 118.47(12) . . . . ?
C21 P1 C31 S3 18.48(11) . . . . ?
C21 P1 C31 N3 -160.37(12) . . . . ?
C21 S2 C22 C23 -1.17(12) . . . . ?
C21 S2 C22 C25 -177.34(13) . . . . ?
C21 N2 C23 C22 -2.20(18) . . . . ?
C21 N2 C23 C24 174.84(13) . . . . ?
C22 S2 C21 P1 -170.50(10) . . . . ?
C22 S2 C21 N2 -0.01(12) . . . . ?
C23 N2 C21 P1 171.77(10) . . . . ?
C23 N2 C21 S2 1.19(16) . . . . ?
C24 C23 C22 S2 -174.68(12) . . . . ?
C24 C23 C22 C25 1.2(3) . . . . ?
C31 P1 C11 S1 42.99(11) . . . . ?
C31 P1 C11 N1 -139.36(12) . . . . ?
C31 P1 C21 S2 -128.61(9) . . . . ?
C31 P1 C21 N2 61.68(13) . . . . ?
C31 S3 C32 C33 -0.16(12) . . . . ?
C31 S3 C32 C35 178.30(13) . . . . ?
C31 N3 C33 C32 -0.42(19) . . . . ?
C31 N3 C33 C34 -179.80(14) . . . . ?
C32 S3 C31 P1 -178.98(10) . . . . ?
C32 S3 C31 N3 -0.08(12) . . . . ?
C33 N3 C31 S3 0.29(16) . . . . ?
C33 N3 C31 P1 179.28(10) . . . . ?
C35 C32 C33 N3 -177.97(14) . . . . ?
C35 C32 C33 C34 1.4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119827
