#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512621.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_1512621
loop_
_publ_author_name
'Janet B. Foley'
'Angela Herring'
'Bo Li'
'Evgeny Dikarev'
_publ_section_title
;
 Photochemical reactivity of Two Gold(I) Dinuclear Complexes,
 Cis/Trans-(AupNBT)2dppee: Isomerization for Cis-(AupNBT)2dppee Isomer,
 Wavelength Dependent Radical Substitution for trans--(AupNBT)2dppee.
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              300
_journal_page_last               310
_journal_paper_doi               10.1016/j.ica.2012.03.030
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         '(CH P(C6H5)2 Au Cl)2'
_chemical_formula_sum            'C26 H22 Au2 Cl2 P2'
_chemical_formula_weight         861.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5106(6)
_cell_length_b                   15.0625(5)
_cell_length_c                   11.3460(4)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.30
_cell_volume                     2512.70(15)
_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'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '0.3 degree 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10384
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    12.017
_exptl_absorpt_correction_T_max  0.4465
_exptl_absorpt_correction_T_min  0.0622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+4.7406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                2643
_reflns_number_total             2749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-300-310-3.cif
_cod_data_source_block           (3)_trans_(AuCl)2dppee
_cod_original_cell_volume        2512.69(15)
_cod_database_code               1512621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Au1 Au 0.601892(7) 0.339261(7) 0.800660(9) 0.02506(5) Uani 1 1 d .
Cl1 Cl 0.60295(6) 0.25907(5) 0.97375(7) 0.03829(17) Uani 1 1 d .
P1 P 0.61676(5) 0.41467(5) 0.64132(6) 0.02289(14) Uani 1 1 d .
C1 C 0.5318(2) 0.50018(19) 0.5619(3) 0.0270(6) Uani 1 1 d D
H1 H 0.532(2) 0.5462(18) 0.619(3) 0.032 Uiso 1 1 d D
C2 C 0.72411(19) 0.47386(18) 0.7076(3) 0.0261(5) Uani 1 1 d .
C3 C 0.7959(2) 0.4441(2) 0.8234(3) 0.0336(6) Uani 1 1 d D
H3 H 0.791(2) 0.3971(19) 0.876(3) 0.040 Uiso 1 1 d D
C4 C 0.8804(3) 0.4826(3) 0.8684(4) 0.0489(9) Uani 1 1 d D
H4 H 0.931(2) 0.458(3) 0.942(3) 0.059 Uiso 1 1 d D
C5 C 0.8939(3) 0.5520(3) 0.7992(4) 0.0489(9) Uani 1 1 d D
H5 H 0.9510(18) 0.580(3) 0.831(4) 0.059 Uiso 1 1 d D
C6 C 0.8226(3) 0.5834(3) 0.6859(4) 0.0491(9) Uani 1 1 d D
H6 H 0.828(3) 0.631(2) 0.638(4) 0.059 Uiso 1 1 d D
C7 C 0.7378(3) 0.5446(2) 0.6393(3) 0.0412(8) Uani 1 1 d D
H7 H 0.692(2) 0.571(3) 0.565(3) 0.049 Uiso 1 1 d D
C8 C 0.6171(2) 0.34360(17) 0.5130(3) 0.0252(6) Uani 1 1 d .
C9 C 0.6053(3) 0.2533(2) 0.5189(3) 0.0392(7) Uani 1 1 d D
H9 H 0.598(3) 0.227(2) 0.588(3) 0.047 Uiso 1 1 d D
C10 C 0.6111(3) 0.1969(2) 0.4267(4) 0.0497(9) Uani 1 1 d D
H10 H 0.601(3) 0.1364(14) 0.424(4) 0.060 Uiso 1 1 d D
C11 C 0.6278(3) 0.2313(3) 0.3262(4) 0.0457(8) Uani 1 1 d D
H11 H 0.627(3) 0.193(2) 0.260(3) 0.055 Uiso 1 1 d D
C12 C 0.6412(3) 0.3205(3) 0.3212(4) 0.0429(8) Uani 1 1 d D
H12 H 0.657(3) 0.341(2) 0.255(3) 0.052 Uiso 1 1 d D
C13 C 0.6350(3) 0.3775(2) 0.4122(3) 0.0385(7) Uani 1 1 d D
H13 H 0.648(3) 0.4388(14) 0.413(4) 0.046 Uiso 1 1 d D
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'
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'
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
P1 Au1 Cl1 173.92(3) . .
P1 Au1 Au1 101.823(18) . 2_656
Cl1 Au1 Au1 84.22(2) . 2_656
C8 P1 C2 105.33(13) . .
C8 P1 C1 107.76(13) . .
C2 P1 C1 104.25(13) . .
C8 P1 Au1 113.01(9) . .
C2 P1 Au1 111.08(9) . .
C1 P1 Au1 114.64(10) . .
C1 C1 P1 126.0(3) 5_666 .
C1 C1 H1 119(2) 5_666 .
P1 C1 H1 115(2) . .
C3 C2 C7 119.3(3) . .
C3 C2 P1 119.2(2) . .
C7 C2 P1 121.3(2) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 116(2) . .
C2 C3 H3 124(2) . .
C3 C4 C5 120.3(4) . .
C3 C4 H4 120(3) . .
C5 C4 H4 119(3) . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 119(3) . .
C4 C5 H5 121(3) . .
C5 C6 C7 120.0(3) . .
C5 C6 H6 123(3) . .
C7 C6 H6 117(3) . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 116(3) . .
C2 C7 H7 124(3) . .
C9 C8 C13 119.1(3) . .
C9 C8 P1 119.5(2) . .
C13 C8 P1 121.3(2) . .
C8 C9 C10 120.6(3) . .
C8 C9 H9 122(3) . .
C10 C9 H9 117(3) . .
C9 C10 C11 120.0(3) . .
C9 C10 H10 124(3) . .
C11 C10 H10 116(3) . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 121(3) . .
C10 C11 H11 119(3) . .
C11 C12 C13 120.7(3) . .
C11 C12 H12 117(2) . .
C13 C12 H12 122(2) . .
C12 C13 C8 119.9(3) . .
C12 C13 H13 121(2) . .
C8 C13 H13 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2412(7) .
Au1 Cl1 2.2989(7) .
Au1 Au1 3.0203(2) 2_656
P1 C8 1.810(3) .
P1 C2 1.813(3) .
P1 C1 1.814(3) .
C1 C1 1.316(6) 5_666
C1 H1 0.944(18) .
C2 C3 1.385(4) .
C2 C7 1.395(4) .
C3 C4 1.377(5) .
C3 H3 0.952(18) .
C4 C5 1.384(6) .
C4 H4 0.949(19) .
C5 C6 1.373(6) .
C5 H5 0.942(19) .
C6 C7 1.381(5) .
C6 H6 0.925(19) .
C7 H7 0.928(19) .
C8 C9 1.380(4) .
C8 C13 1.400(4) .
C9 C10 1.383(5) .
C9 H9 0.925(19) .
C10 C11 1.390(5) .
C10 H10 0.926(19) .
C11 C12 1.368(6) .
C11 H11 0.941(19) .
C12 C13 1.383(5) .
C12 H12 0.948(19) .
C13 H13 0.946(19) .
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_4
Cl1 Au1 P1 C8 82.0(3) . .
Au1 Au1 P1 C8 -91.55(11) 2_656 .
Cl1 Au1 P1 C2 -36.2(3) . .
Au1 Au1 P1 C2 150.31(9) 2_656 .
Cl1 Au1 P1 C1 -154.0(3) . .
Au1 Au1 P1 C1 32.47(11) 2_656 .
C8 P1 C1 C1 13.8(4) . 5_666
C2 P1 C1 C1 125.4(4) . 5_666
Au1 P1 C1 C1 -112.9(4) . 5_666
C8 P1 C2 C3 -98.8(2) . .
C1 P1 C2 C3 147.9(2) . .
Au1 P1 C2 C3 23.9(3) . .
C8 P1 C2 C7 76.4(3) . .
C1 P1 C2 C7 -36.9(3) . .
Au1 P1 C2 C7 -160.9(2) . .
C7 C2 C3 C4 -1.6(5) . .
P1 C2 C3 C4 173.6(3) . .
C2 C3 C4 C5 0.8(6) . .
C3 C4 C5 C6 0.8(6) . .
C4 C5 C6 C7 -1.4(6) . .
C5 C6 C7 C2 0.5(6) . .
C3 C2 C7 C6 1.0(5) . .
P1 C2 C7 C6 -174.2(3) . .
C2 P1 C8 C9 123.8(3) . .
C1 P1 C8 C9 -125.3(3) . .
Au1 P1 C8 C9 2.4(3) . .
C2 P1 C8 C13 -52.0(3) . .
C1 P1 C8 C13 58.9(3) . .
Au1 P1 C8 C13 -173.4(2) . .
C13 C8 C9 C10 0.1(5) . .
P1 C8 C9 C10 -175.8(3) . .
C8 C9 C10 C11 -0.8(6) . .
C9 C10 C11 C12 1.9(6) . .
C10 C11 C12 C13 -2.3(6) . .
C11 C12 C13 C8 1.6(6) . .
C9 C8 C13 C12 -0.5(5) . .
P1 C8 C13 C12 175.4(3) . .
