#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/09/7050915.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_7050915
loop_
_publ_author_name
'Durran, Sean E.'
'Elsegood, Mark R. J.'
'Smith, Martin B.'
_publ_section_title
;
 New complexes of functionalised ligands bearing P/N/Se or P2Se donor
 sets
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1402
_journal_paper_doi               10.1039/b204005k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C35 H35 Au2 Cl2 N P2 Se'
_chemical_formula_weight         1075.37
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.5384(4)
_cell_length_b                   9.5384(4)
_cell_length_c                   33.0881(16)
_cell_measurement_reflns_used    18005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.46
_cell_volume                     2607.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22423
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.750
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(3)
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8193
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0176
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                7867
_reflns_number_total             8193
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b204005k.txt
_cod_data_source_block           6a
_cod_original_sg_symbol_H-M      P3(2)
_cod_database_code               7050915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
Au1 Au 0.825010(16) 0.453641(16) 0.041108(4) 0.02171(4) Uani 1 1 d . . .
Au2 Au 0.590954(16) 0.408154(16) -0.041173(4) 0.02095(3) Uani 1 1 d . . .
Cl1 Cl 0.85349(13) 0.70115(11) 0.05589(3) 0.0342(2) Uani 1 1 d . . .
Cl2 Cl 0.36800(11) 0.33685(10) -0.00129(3) 0.0285(2) Uani 1 1 d . . .
P1 P 0.82339(11) 0.21972(10) 0.03473(3) 0.01825(18) Uani 1 1 d . . .
P2 P 0.80321(10) 0.46986(11) -0.08104(3) 0.01911(19) Uani 1 1 d . . .
C1 C 0.9190(4) 0.1989(4) -0.01150(11) 0.0203(7) Uani 1 1 d . . .
H1A H 1.0365 0.2782 -0.0109 0.024 Uiso 1 1 calc R . .
H1B H 0.9051 0.0890 -0.0126 0.024 Uiso 1 1 calc R . .
C2 C 0.9336(4) 0.3972(4) -0.05927(10) 0.0182(7) Uani 1 1 d . . .
H2A H 1.0178 0.4141 -0.0792 0.022 Uiso 1 1 calc R . .
H2B H 0.9889 0.4630 -0.0351 0.022 Uiso 1 1 calc R . .
N1 N 0.8455(3) 0.2268(3) -0.04779(9) 0.0180(6) Uani 1 1 d . . .
C3 C 0.8364(4) 0.1202(4) -0.08120(11) 0.0218(7) Uani 1 1 d . . .
H3A H 0.9421 0.1250 -0.0838 0.026 Uiso 1 1 calc R . .
H3B H 0.8160 0.1610 -0.1068 0.026 Uiso 1 1 calc R . .
C4 C 0.7039(4) -0.0559(4) -0.07526(11) 0.0224(7) Uani 1 1 d . . .
H4A H 0.7259 -0.0978 -0.0501 0.027 Uiso 1 1 calc R . .
H4B H 0.7071 -0.1214 -0.0981 0.027 Uiso 1 1 calc R . .
C5 C 0.5348(4) -0.0759(4) -0.07272(11) 0.0251(8) Uani 1 1 d . . .
H5A H 0.5131 -0.0333 -0.0978 0.030 Uiso 1 1 calc R . .
H5B H 0.5314 -0.0111 -0.0498 0.030 Uiso 1 1 calc R . .
Se1 Se 0.36657(5) -0.29995(5) -0.065547(13) 0.03406(10) Uani 1 1 d . . .
C6 C 0.3428(4) -0.3840(4) -0.11916(11) 0.0250(8) Uani 1 1 d . . .
C7 C 0.3576(5) -0.2956(5) -0.15388(12) 0.0357(10) Uani 1 1 d . . .
H7 H 0.3884 -0.1845 -0.1520 0.043 Uiso 1 1 calc R . .
C8 C 0.3266(6) -0.3721(6) -0.19170(13) 0.0448(12) Uani 1 1 d . . .
H8 H 0.3367 -0.3120 -0.2155 0.054 Uiso 1 1 calc R . .
C9 C 0.2822(5) -0.5317(6) -0.19475(13) 0.0375(10) Uani 1 1 d . . .
H9 H 0.2637 -0.5818 -0.2205 0.045 Uiso 1 1 calc R . .
C10 C 0.2645(5) -0.6192(5) -0.16041(14) 0.0393(10) Uani 1 1 d . . .
H10 H 0.2296 -0.7313 -0.1625 0.047 Uiso 1 1 calc R . .
C11 C 0.2967(5) -0.5467(5) -0.12275(12) 0.0301(9) Uani 1 1 d . . .
H11 H 0.2872 -0.6082 -0.0993 0.036 Uiso 1 1 calc R . .
C12 C 0.6256(4) 0.0385(4) 0.03573(10) 0.0187(7) Uani 1 1 d . . .
C13 C 0.4858(4) 0.0520(4) 0.03452(11) 0.0240(7) Uani 1 1 d . . .
H13 H 0.4945 0.1556 0.0338 0.029 Uiso 1 1 calc R . .
C14 C 0.3326(5) -0.0891(5) 0.03436(11) 0.0324(9) Uani 1 1 d . . .
H14 H 0.2372 -0.0813 0.0338 0.039 Uiso 1 1 calc R . .
C15 C 0.3215(5) -0.2400(5) 0.03505(11) 0.0315(9) Uani 1 1 d . . .
H15 H 0.2183 -0.3355 0.0346 0.038 Uiso 1 1 calc R . .
C16 C 0.4592(5) -0.2515(5) 0.03631(12) 0.0314(9) Uani 1 1 d . . .
H16 H 0.4503 -0.3552 0.0370 0.038 Uiso 1 1 calc R . .
C17 C 0.6110(5) -0.1139(4) 0.03658(11) 0.0261(8) Uani 1 1 d . . .
H17 H 0.7053 -0.1238 0.0373 0.031 Uiso 1 1 calc R . .
C18 C 0.9380(4) 0.1994(4) 0.07606(10) 0.0199(7) Uani 1 1 d . . .
C19 C 1.0183(5) 0.1128(5) 0.07190(12) 0.0294(9) Uani 1 1 d . . .
H19 H 1.0172 0.0647 0.0467 0.035 Uiso 1 1 calc R . .
C20 C 1.1003(5) 0.0963(5) 0.10447(14) 0.0391(10) Uani 1 1 d . . .
H20 H 1.1527 0.0344 0.1017 0.047 Uiso 1 1 calc R . .
C21 C 1.1063(5) 0.1690(6) 0.14082(13) 0.0381(10) Uani 1 1 d . . .
H21 H 1.1640 0.1584 0.1629 0.046 Uiso 1 1 calc R . .
C22 C 1.0290(5) 0.2571(5) 0.14532(12) 0.0357(10) Uani 1 1 d . . .
H22 H 1.0337 0.3078 0.1704 0.043 Uiso 1 1 calc R . .
C23 C 0.9438(5) 0.2717(5) 0.11298(11) 0.0283(8) Uani 1 1 d . . .
H23 H 0.8893 0.3315 0.1162 0.034 Uiso 1 1 calc R . .
C24 C 0.9455(4) 0.6853(4) -0.08577(11) 0.0209(7) Uani 1 1 d . . .
C25 C 1.0157(5) 0.7625(5) -0.12214(12) 0.0316(9) Uani 1 1 d . . .
H25 H 0.9837 0.7035 -0.1468 0.038 Uiso 1 1 calc R . .
C26 C 1.1318(5) 0.9251(5) -0.12234(14) 0.0411(11) Uani 1 1 d . . .
H26 H 1.1792 0.9771 -0.1472 0.049 Uiso 1 1 calc R . .
C27 C 1.1795(5) 1.0127(5) -0.08670(14) 0.0360(10) Uani 1 1 d . . .
H27 H 1.2615 1.1235 -0.0870 0.043 Uiso 1 1 calc R . .
C28 C 1.1081(5) 0.9391(5) -0.05109(13) 0.0333(10) Uani 1 1 d . . .
H28 H 1.1393 1.0000 -0.0267 0.040 Uiso 1 1 calc R . .
C29 C 0.9904(5) 0.7763(4) -0.05013(12) 0.0294(9) Uani 1 1 d . . .
H29 H 0.9403 0.7267 -0.0253 0.035 Uiso 1 1 calc R . .
C30 C 0.7543(4) 0.3870(4) -0.13163(11) 0.0202(7) Uani 1 1 d . . .
C31 C 0.5938(4) 0.3015(4) -0.14455(11) 0.0263(8) Uani 1 1 d . . .
H31 H 0.5104 0.2935 -0.1273 0.032 Uiso 1 1 calc R . .
C32 C 0.5542(5) 0.2280(5) -0.18230(12) 0.0327(9) Uani 1 1 d . . .
H32 H 0.4443 0.1696 -0.1907 0.039 Uiso 1 1 calc R . .
C33 C 0.6750(5) 0.2399(5) -0.20776(12) 0.0312(9) Uani 1 1 d . . .
H33 H 0.6476 0.1882 -0.2334 0.037 Uiso 1 1 calc R . .
C34 C 0.8372(5) 0.3277(5) -0.19579(11) 0.0282(8) Uani 1 1 d . . .
H34 H 0.9204 0.3383 -0.2135 0.034 Uiso 1 1 calc R . .
C35 C 0.8753(5) 0.3991(4) -0.15783(11) 0.0244(8) Uani 1 1 d . . .
H35 H 0.9853 0.4572 -0.1495 0.029 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
P1 Au1 Cl1 171.09(4) . . ?
P2 Au2 Cl2 178.13(3) . . ?
C12 P1 C18 106.20(15) . . ?
C12 P1 C1 104.35(16) . . ?
C18 P1 C1 104.85(16) . . ?
C12 P1 Au1 115.76(12) . . ?
C18 P1 Au1 109.32(11) . . ?
C1 P1 Au1 115.45(11) . . ?
C30 P2 C24 107.34(16) . . ?
C30 P2 C2 105.78(16) . . ?
C24 P2 C2 101.30(15) . . ?
C30 P2 Au2 115.41(12) . . ?
C24 P2 Au2 114.50(12) . . ?
C2 P2 Au2 111.25(11) . . ?
N1 C1 P1 110.5(2) . . ?
N1 C2 P2 113.5(2) . . ?
C2 N1 C3 112.1(3) . . ?
C2 N1 C1 110.5(3) . . ?
C3 N1 C1 110.8(3) . . ?
N1 C3 C4 113.1(3) . . ?
C3 C4 C5 112.7(3) . . ?
C4 C5 Se1 112.6(2) . . ?
C6 Se1 C5 101.98(15) . . ?
C7 C6 C11 119.1(4) . . ?
C7 C6 Se1 123.9(3) . . ?
C11 C6 Se1 116.9(3) . . ?
C6 C7 C8 119.4(4) . . ?
C9 C8 C7 120.9(4) . . ?
C8 C9 C10 119.6(4) . . ?
C9 C10 C11 120.9(4) . . ?
C10 C11 C6 120.2(4) . . ?
C17 C12 C13 119.6(3) . . ?
C17 C12 P1 120.6(3) . . ?
C13 C12 P1 119.7(3) . . ?
C12 C13 C14 119.5(3) . . ?
C15 C14 C13 119.7(4) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 C12 120.1(4) . . ?
C19 C18 C23 119.1(3) . . ?
C19 C18 P1 121.9(3) . . ?
C23 C18 P1 119.0(3) . . ?
C20 C19 C18 120.1(4) . . ?
C21 C20 C19 120.4(4) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 119.7(4) . . ?
C18 C23 C22 120.4(4) . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 P2 124.1(3) . . ?
C29 C24 P2 116.9(3) . . ?
C26 C25 C24 120.0(4) . . ?
C25 C26 C27 120.7(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 120.7(4) . . ?
C28 C29 C24 120.0(4) . . ?
C31 C30 C35 118.5(3) . . ?
C31 C30 P2 120.5(3) . . ?
C35 C30 P2 120.9(3) . . ?
C32 C31 C30 120.8(4) . . ?
C33 C32 C31 120.0(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 119.4(4) . . ?
C34 C35 C30 121.1(4) . . ?
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
Au1 P1 2.2335(9) . ?
Au1 Cl1 2.2903(9) . ?
Au2 P2 2.2347(9) . ?
Au2 Cl2 2.2979(9) . ?
P1 C12 1.813(3) . ?
P1 C18 1.820(3) . ?
P1 C1 1.842(4) . ?
P2 C30 1.810(4) . ?
P2 C24 1.817(3) . ?
P2 C2 1.845(3) . ?
C1 N1 1.480(4) . ?
C2 N1 1.459(4) . ?
N1 C3 1.475(4) . ?
C3 C4 1.528(5) . ?
C4 C5 1.529(5) . ?
C5 Se1 1.941(3) . ?
Se1 C6 1.913(4) . ?
C6 C7 1.390(6) . ?
C6 C11 1.390(5) . ?
C7 C8 1.403(6) . ?
C8 C9 1.365(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.383(6) . ?
C12 C17 1.390(5) . ?
C12 C13 1.403(5) . ?
C13 C14 1.407(5) . ?
C14 C15 1.390(6) . ?
C15 C16 1.372(6) . ?
C16 C17 1.385(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.391(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.375(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.392(5) . ?
C24 C25 1.395(5) . ?
C24 C29 1.398(5) . ?
C25 C26 1.383(6) . ?
C26 C27 1.384(6) . ?
C27 C28 1.366(6) . ?
C28 C29 1.389(5) . ?
C30 C31 1.394(5) . ?
C30 C35 1.402(5) . ?
C31 C32 1.389(5) . ?
C32 C33 1.386(6) . ?
C33 C34 1.398(6) . ?
C34 C35 1.388(5) . ?
