#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316564.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_4316564
loop_
_publ_author_name
'Maria José Calhorda'
'Carmen Ceamanos'
'Olga Crespo'
'M. Concepción Gimeno'
'Antonio Laguna'
'Carmen Larraz'
'Pedro D. Vaz'
'M. Dolores Villacampa'
_publ_section_title
;
 Heteropolynuclear Gold Complexes with Metallophilic Interactions:
 Modulation of the Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8255
_journal_page_last               8269
_journal_paper_doi               10.1021/ic100413x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C20 H19 Au Cl3 N4 P Pd'
_chemical_formula_weight         756.08
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.195(4)
_cell_length_b                   12.250(3)
_cell_length_c                   18.531(4)
_cell_measurement_reflns_used    31536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.19
_cell_measurement_theta_min      3.61
_cell_volume                     4780.4(18)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34557
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    7.301
_exptl_absorpt_correction_T_max  0.5928
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+12.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                4284
_reflns_number_total             4427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100413x_si_009.cif
_cod_data_source_block           c136s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4780.4(17)
_cod_database_code               4316564
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.187029(5) 0.173514(9) 1.017465(5) 0.01715(4) Uani 1 1 d . . .
Pd1 Pd 0.196764(10) -0.086099(17) 1.002515(11) 0.01613(5) Uani 1 1 d . . .
Cl1 Cl 0.21086(4) 0.23774(6) 1.13275(4) 0.02648(16) Uani 1 1 d . . .
Cl2 Cl 0.16245(4) -0.11162(6) 1.11431(3) 0.02381(15) Uani 1 1 d . . .
Cl3 Cl 0.30097(4) -0.10498(7) 1.04978(4) 0.02922(17) Uani 1 1 d . . .
P1 P 0.14982(3) 0.11373(6) 0.90741(4) 0.01551(14) Uani 1 1 d . . .
C1 C 0.11861(13) 0.2162(2) 0.84340(14) 0.0176(6) Uani 1 1 d . . .
C2 C 0.09195(13) 0.1906(2) 0.77279(14) 0.0169(6) Uani 1 1 d . . .
H2 H 0.0883 0.1167 0.7574 0.020 Uiso 1 1 calc R . .
C3 C 0.07091(13) 0.2745(2) 0.72540(15) 0.0196(6) Uani 1 1 d . . .
H3 H 0.0539 0.2580 0.6770 0.024 Uiso 1 1 calc R . .
C4 C 0.07474(14) 0.3820(2) 0.74887(16) 0.0231(6) Uani 1 1 d . . .
H4 H 0.0597 0.4388 0.7165 0.028 Uiso 1 1 calc R . .
C5 C 0.10025(15) 0.4075(2) 0.81895(16) 0.0239(6) Uani 1 1 d . . .
H5 H 0.1022 0.4814 0.8347 0.029 Uiso 1 1 calc R . .
C6 C 0.12289(14) 0.3248(2) 0.86604(15) 0.0209(6) Uani 1 1 d . . .
H6 H 0.1413 0.3422 0.9138 0.025 Uiso 1 1 calc R . .
C11 C 0.08537(13) 0.0160(2) 0.91765(14) 0.0169(6) Uani 1 1 d . . .
C12 C 0.02251(14) 0.0302(2) 0.89032(15) 0.0206(6) Uani 1 1 d . . .
H12 H 0.0094 0.0940 0.8636 0.025 Uiso 1 1 calc R . .
C13 C -0.02125(14) -0.0505(3) 0.90259(16) 0.0239(6) Uani 1 1 d . . .
H13 H -0.0648 -0.0421 0.8848 0.029 Uiso 1 1 calc R . .
C14 C -0.00066(15) -0.1425(3) 0.94083(16) 0.0240(6) Uani 1 1 d . . .
H14 H -0.0296 -0.1995 0.9483 0.029 Uiso 1 1 calc R . .
C15 C 0.06260(14) -0.1515(2) 0.96831(16) 0.0228(6) Uani 1 1 d . . .
H15 H 0.0765 -0.2145 0.9955 0.027 Uiso 1 1 calc R . .
N1 N 0.10473(11) -0.07303(19) 0.95739(12) 0.0173(5) Uani 1 1 d . . .
C21 C 0.20230(13) 0.0240(2) 0.86185(14) 0.0156(5) Uani 1 1 d . . .
C22 C 0.21820(13) 0.0409(2) 0.79235(14) 0.0168(6) Uani 1 1 d . . .
H22 H 0.2042 0.1047 0.7660 0.020 Uiso 1 1 calc R . .
C23 C 0.25485(14) -0.0365(2) 0.76171(15) 0.0196(6) Uani 1 1 d . . .
H23 H 0.2660 -0.0272 0.7138 0.024 Uiso 1 1 calc R . .
C24 C 0.27494(13) -0.1277(2) 0.80215(15) 0.0205(6) Uani 1 1 d . . .
H24 H 0.2994 -0.1823 0.7819 0.025 Uiso 1 1 calc R . .
C25 C 0.25919(13) -0.1387(2) 0.87209(16) 0.0202(6) Uani 1 1 d . . .
H25 H 0.2740 -0.2005 0.9001 0.024 Uiso 1 1 calc R . .
N2 N 0.22324(11) -0.06362(19) 0.90139(12) 0.0164(5) Uani 1 1 d . . .
N3 N 0.02670(16) 0.6261(3) 0.05115(16) 0.0391(7) Uani 1 1 d . . .
C30 C 0.05937(18) 0.5515(3) 0.05812(17) 0.0317(8) Uani 1 1 d . . .
C31 C 0.10106(19) 0.4569(3) 0.0665(2) 0.0416(9) Uani 1 1 d . . .
H31A H 0.0797 0.3940 0.0418 0.062 Uiso 1 1 calc R . .
H31B H 0.1113 0.4404 0.1182 0.062 Uiso 1 1 calc R . .
H31C H 0.1403 0.4726 0.0450 0.062 Uiso 1 1 calc R . .
N4 N 0.9706(4) 0.6404(8) 0.7773(5) 0.070(3) Uiso 0.474(7) 1 d P . 1
C32 C 0.9381(4) 0.7076(7) 0.7504(4) 0.043(2) Uiso 0.474(7) 1 d P . 1
C33 C 0.9046(3) 0.8170(6) 0.7312(4) 0.0170(17) Uiso 0.474(7) 1 d P . 1
H33A H 0.9358 0.8763 0.7367 0.025 Uiso 0.474(7) 1 calc PR . 1
H33B H 0.8720 0.8296 0.7638 0.025 Uiso 0.474(7) 1 calc PR . 1
H33C H 0.8847 0.8147 0.6808 0.025 Uiso 0.474(7) 1 calc PR . 1
N5 N 0.9245(3) 0.8983(5) 0.7398(4) 0.0445(18) Uiso 0.526(7) 1 d P . 2
C33' C 0.8958(5) 0.7885(10) 0.7195(5) 0.050(3) Uiso 0.526(7) 1 d P . 2
C34 C 0.8749(3) 0.7084(6) 0.7186(4) 0.0392(19) Uiso 0.526(7) 1 d P . 2
H34A H 0.9085 0.6531 0.7234 0.059 Uiso 0.526(7) 1 calc PR . 2
H34B H 0.8479 0.6978 0.6726 0.059 Uiso 0.526(7) 1 calc PR . 2
H34C H 0.8491 0.7014 0.7591 0.059 Uiso 0.526(7) 1 calc PR . 2
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'
Pd Pd -0.9988 1.0072 '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 172.10(3) . . ?
P1 Au1 Pd1 67.256(19) . . ?
Cl1 Au1 Pd1 114.49(2) . . ?
N2 Pd1 N1 87.85(9) . . ?
N2 Pd1 Cl2 177.53(7) . . ?
N1 Pd1 Cl2 89.69(7) . . ?
N2 Pd1 Cl3 90.65(7) . . ?
N1 Pd1 Cl3 177.88(7) . . ?
Cl2 Pd1 Cl3 91.80(4) . . ?
N2 Pd1 Au1 88.42(6) . . ?
N1 Pd1 Au1 83.65(7) . . ?
Cl2 Pd1 Au1 91.55(2) . . ?
Cl3 Pd1 Au1 97.81(2) . . ?
C1 P1 C21 108.11(12) . . ?
C1 P1 C11 107.41(13) . . ?
C21 P1 C11 98.82(12) . . ?
C1 P1 Au1 116.11(10) . . ?
C21 P1 Au1 116.63(9) . . ?
C11 P1 Au1 108.02(9) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 P1 117.4(2) . . ?
C2 C1 P1 122.6(2) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 120.1(3) . . ?
N1 C11 C12 121.4(3) . . ?
N1 C11 P1 113.4(2) . . ?
C12 C11 P1 125.2(2) . . ?
C11 C12 C13 118.9(3) . . ?
C14 C13 C12 119.2(3) . . ?
C13 C14 C15 119.5(3) . . ?
N1 C15 C14 121.4(3) . . ?
C15 N1 C11 119.5(2) . . ?
C15 N1 Pd1 120.23(19) . . ?
C11 N1 Pd1 120.21(19) . . ?
N2 C21 C22 121.8(2) . . ?
N2 C21 P1 113.99(19) . . ?
C22 C21 P1 124.2(2) . . ?
C21 C22 C23 119.0(3) . . ?
C24 C23 C22 118.8(3) . . ?
C25 C24 C23 119.6(3) . . ?
N2 C25 C24 121.3(3) . . ?
C21 N2 C25 119.5(2) . . ?
C21 N2 Pd1 120.06(18) . . ?
C25 N2 Pd1 120.41(19) . . ?
N3 C30 C31 179.6(4) . . ?
C32 N4 N4 100.8(8) . 2_756 ?
N4 C32 C33 164.0(10) . . ?
C34 C33' N5 166.4(10) . . ?
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 2.2255(8) . ?
Au1 Cl1 2.2790(8) . ?
Au1 Pd1 3.2010(7) . ?
Pd1 N2 2.035(2) . ?
Pd1 N1 2.040(2) . ?
Pd1 Cl2 2.2934(9) . ?
Pd1 Cl3 2.2936(10) . ?
P1 C1 1.800(3) . ?
P1 C21 1.836(3) . ?
P1 C11 1.842(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.387(4) . ?
C11 N1 1.354(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.384(4) . ?
C15 N1 1.343(4) . ?
C21 N2 1.346(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.381(4) . ?
C25 N2 1.348(4) . ?
N3 C30 1.145(5) . ?
C30 C31 1.455(5) . ?
N4 C32 1.150(12) . ?
N4 N4 1.691(18) 2_756 ?
C32 C33 1.539(11) . ?
N5 C33' 1.506(13) . ?
C33' C34 1.077(12) . ?
