#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012534.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_7012534
loop_
_publ_author_name
'Crespo, Olga'
'Fernández, Eduardo J.'
'Jones, Peter G.'
'Laguna, Antonio'
'López-de-Luzuriaga, José M.'
'Monge, Miguel'
'Olmos, M. Elena'
'Pérez, Javier'
_publ_section_title
;
 Coordination modes of diphenylphosphinothioformamide in its neutral
 and deprotonated forms at gold(i)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1076
_journal_paper_doi               10.1039/b211865c
_journal_year                    2003
_chemical_formula_sum            'C14 H14 Au Cl N P S'
_chemical_formula_weight         491.71
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3007(9)
_cell_length_b                   9.0894(8)
_cell_length_c                   18.4826(18)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1545.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12477
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    9.913
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3816
_reflns_number_total             4494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211865c.txt
_cod_data_source_block           logbjut
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7012534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Au Au 0.243464(11) 0.652034(10) 0.556923(6) 0.01796(3) Uani 1 1 d . . .
P P 0.28677(7) 0.41379(7) 0.57755(4) 0.01514(13) Uani 1 1 d . . .
S S 0.09155(8) 0.44335(8) 0.69034(4) 0.02281(14) Uani 1 1 d . . .
Cl Cl 0.18868(9) 0.89564(8) 0.53843(6) 0.0365(2) Uani 1 1 d . . .
N N 0.0867(3) 0.2090(3) 0.60472(15) 0.0259(5) Uani 1 1 d U . .
H0 H 0.1189 0.1637 0.5682 0.031 Uiso 1 1 calc R . .
C1 C 0.1400(3) 0.3398(3) 0.62408(15) 0.0168(5) Uani 1 1 d U . .
C2 C -0.0229(4) 0.1351(4) 0.6408(2) 0.0375(8) Uani 1 1 d U . .
H2A H 0.0082 0.1349 0.6938 0.045 Uiso 1 1 calc R . .
H2B H -0.0348 0.0336 0.6231 0.045 Uiso 1 1 calc R . .
H2C H -0.1157 0.1874 0.6297 0.045 Uiso 1 1 calc R . .
C11 C 0.4482(3) 0.3707(3) 0.64111(15) 0.0175(5) Uani 1 1 d DU . .
C12 C 0.4584(3) 0.2412(3) 0.68275(17) 0.0260(6) Uani 1 1 d DU . .
H12 H 0.3793 0.1741 0.6778 0.031 Uiso 1 1 calc R . .
C13 C 0.5828(3) 0.2110(4) 0.73088(19) 0.0315(7) Uani 1 1 d DU . .
H13 H 0.5892 0.1229 0.7589 0.038 Uiso 1 1 calc R . .
C14 C 0.6986(3) 0.3087(4) 0.73851(18) 0.0294(7) Uani 1 1 d DU . .
H14 H 0.7840 0.2880 0.7718 0.035 Uiso 1 1 calc R . .
C15 C 0.6890(3) 0.4361(3) 0.69748(19) 0.0304(7) Uani 1 1 d DU . .
H15 H 0.7681 0.5033 0.7028 0.037 Uiso 1 1 calc R . .
C16 C 0.5648(3) 0.4671(3) 0.64858(17) 0.0242(6) Uani 1 1 d DU . .
H16 H 0.5598 0.5545 0.6202 0.029 Uiso 1 1 calc R . .
C21 C 0.2942(3) 0.3019(3) 0.49690(15) 0.0164(5) Uani 1 1 d DU . .
C22 C 0.4126(3) 0.2119(3) 0.48895(16) 0.0192(5) Uani 1 1 d DU . .
H22 H 0.4916 0.2035 0.5276 0.023 Uiso 1 1 calc R . .
C23 C 0.4145(3) 0.1346(3) 0.42429(17) 0.0228(6) Uani 1 1 d DU . .
H23 H 0.4955 0.0743 0.4186 0.027 Uiso 1 1 calc R . .
C24 C 0.2994(3) 0.1449(3) 0.36822(17) 0.0242(6) Uani 1 1 d DU . .
H24 H 0.3013 0.0915 0.3242 0.029 Uiso 1 1 calc R . .
C25 C 0.1807(3) 0.2333(3) 0.37615(16) 0.0238(6) Uani 1 1 d DU . .
H25 H 0.1011 0.2394 0.3377 0.029 Uiso 1 1 calc R . .
C26 C 0.1783(3) 0.3125(3) 0.43993(16) 0.0201(6) Uani 1 1 d DU . .
H26 H 0.0977 0.3740 0.4449 0.024 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au Cl 177.13(3) . . ?
C11 P C21 106.55(12) . . ?
C11 P C1 102.65(12) . . ?
C21 P C1 107.36(12) . . ?
C11 P Au 115.75(8) . . ?
C21 P Au 115.62(9) . . ?
C1 P Au 107.87(8) . . ?
C1 N C2 123.4(3) . . ?
N C1 S 125.5(2) . . ?
N C1 P 118.5(2) . . ?
S C1 P 115.92(14) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 P 119.4(2) . . ?
C12 C11 P 121.4(2) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.2(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 C16 120.6(3) . . ?
C11 C16 C15 120.1(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P 117.62(19) . . ?
C22 C21 P 122.7(2) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 120.0(2) . . ?
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
Au P 2.2254(7) . ?
Au Cl 2.2866(8) . ?
P C11 1.809(3) . ?
P C21 1.814(3) . ?
P C1 1.844(3) . ?
S C1 1.658(3) . ?
N C1 1.318(3) . ?
N C2 1.461(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.381(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.387(4) . ?
C21 C26 1.396(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.384(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H0 Cl 0.88 2.60 3.294(3) 136.3 1_545
C23 H23 Cl 0.95 2.94 3.665(3) 133.9 3_666
C26 H26 Au 0.95 3.18 3.944(3) 139.1 3_566
