#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321250.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_4321250
loop_
_publ_author_name
'Manuel Bardají'
'Antonio Laguna'
'Peter G. Jones'
'Axel K. Fischer'
_publ_section_title
;
 Synthesis and Structural Characterization of Luminescent Trinuclear
 Gold(I) Complexes with Dithiocarbamates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3560
_journal_page_last               3566
_journal_paper_doi               10.1021/ic9914342
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H29 Au3 Cl3 P3'
_chemical_formula_weight         1203.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 106.672(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2032(10)
_cell_length_b                   20.7396(10)
_cell_length_c                   11.6983(10)
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.5
_cell_volume                     1674.2(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens 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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    13.517
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0381
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3322
_reflns_number_total             4212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9914342.cif
_cod_data_source_block           tripas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4321250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 -0.02011(5) 0.2500 0.22559(3) 0.02149(10) Uani 1 2 d S . .
Au2 Au 0.05672(4) 0.390475(14) 0.37684(2) 0.02368(9) Uani 1 1 d . A .
P1 P 0.2942(3) 0.2500 0.3318(2) 0.0185(5) Uani 1 2 d S . .
P2 P 0.2570(2) 0.39012(8) 0.26142(14) 0.0188(3) Uani 1 1 d . . .
Cl1 Cl -0.3313(3) 0.2500 0.0983(2) 0.0335(6) Uani 1 2 d S . .
Cl2 Cl -0.1380(3) 0.38503(11) 0.50208(17) 0.0421(5) Uani 1 1 d . . .
C1 C 0.4220(9) 0.3206(3) 0.2981(5) 0.0194(13) Uani 1 1 d . A .
H1A H 0.4729 0.3108 0.2298 0.023 Uiso 1 1 calc R . .
H1B H 0.5332 0.3311 0.3679 0.023 Uiso 1 1 calc R . .
C11 C 0.3473(11) 0.2500 0.4951(7) 0.0202(18) Uani 1 2 d SDU . .
C12 C 0.1976(16) 0.2500 0.5464(8) 0.033(2) Uani 1 2 d SDU . .
H12 H 0.0670 0.2500 0.4976 0.039 Uiso 1 2 calc SR . .
C13 C 0.2391(18) 0.2500 0.6713(9) 0.043(3) Uani 1 2 d SDU . .
H13 H 0.1375 0.2500 0.7081 0.052 Uiso 1 2 calc SR . .
C14 C 0.4317(16) 0.2500 0.7398(10) 0.051(3) Uani 1 2 d SDU . .
H14 H 0.4604 0.2500 0.8243 0.061 Uiso 1 2 calc SR . .
C15 C 0.5836(17) 0.2500 0.6889(9) 0.044(3) Uani 1 2 d SDU . .
H15 H 0.7144 0.2500 0.7374 0.052 Uiso 1 2 calc SR . .
C16 C 0.5399(15) 0.2500 0.5649(9) 0.037(3) Uani 1 2 d SDU . .
H16 H 0.6414 0.2500 0.5280 0.045 Uiso 1 2 calc SR . .
C21A C 0.4129(14) 0.4608(4) 0.2645(10) 0.021(4) Uiso 0.52(2) 1 d PGU A 1
C22A C 0.5339(15) 0.4635(4) 0.1910(11) 0.027(4) Uiso 0.52(2) 1 d PGU A 1
H22A H 0.5317 0.4297 0.1359 0.033 Uiso 0.52(2) 1 calc PR A 1
C23A C 0.6582(13) 0.5156(5) 0.1983(12) 0.034(4) Uiso 0.52(2) 1 d PGU A 1
H23A H 0.7409 0.5174 0.1480 0.041 Uiso 0.52(2) 1 calc PR A 1
C24A C 0.6615(13) 0.5650(4) 0.2790(11) 0.031(4) Uiso 0.52(2) 1 d PGU A 1
H24A H 0.7464 0.6006 0.2839 0.037 Uiso 0.52(2) 1 calc PR A 1
C25A C 0.5405(17) 0.5624(4) 0.3525(8) 0.027(3) Uiso 0.52(2) 1 d PGU A 1
H25A H 0.5428 0.5962 0.4077 0.032 Uiso 0.52(2) 1 calc PR A 1
C26A C 0.4162(16) 0.5103(5) 0.3453(9) 0.024(3) Uiso 0.52(2) 1 d PGU A 1
H26A H 0.3335 0.5085 0.3955 0.029 Uiso 0.52(2) 1 calc PR A 1
C21B C 0.4153(13) 0.4588(4) 0.2893(11) 0.017(3) Uiso 0.48(2) 1 d PGU A 2
C22B C 0.5773(16) 0.4600(4) 0.2474(14) 0.037(4) Uiso 0.48(2) 1 d PGU A 2
H22B H 0.6064 0.4240 0.2054 0.044 Uiso 0.48(2) 1 calc PR A 2
C23B C 0.6969(13) 0.5140(5) 0.2670(14) 0.038(5) Uiso 0.48(2) 1 d PGU A 2
H23B H 0.8076 0.5148 0.2384 0.045 Uiso 0.48(2) 1 calc PR A 2
C24B C 0.6543(12) 0.5667(4) 0.3285(11) 0.024(4) Uiso 0.48(2) 1 d PGU A 2
H24B H 0.7360 0.6035 0.3419 0.029 Uiso 0.48(2) 1 calc PR A 2
C25B C 0.4922(15) 0.5654(4) 0.3704(9) 0.024(3) Uiso 0.48(2) 1 d PGU A 2
H25B H 0.4631 0.6014 0.4124 0.028 Uiso 0.48(2) 1 calc PR A 2
C26B C 0.3727(13) 0.5115(5) 0.3508(10) 0.020(3) Uiso 0.48(2) 1 d PGU A 2
H26B H 0.2620 0.5106 0.3794 0.024 Uiso 0.48(2) 1 calc PR A 2
C31A C 0.128(2) 0.3812(7) 0.1010(9) 0.031(17) Uiso 0.437(18) 1 d PGU A 1
C32A C 0.1743(19) 0.3363(7) 0.0252(11) 0.033(4) Uiso 0.437(18) 1 d PGU A 1
H32A H 0.2807 0.3078 0.0545 0.039 Uiso 0.437(18) 1 calc PR A 1
C33A C 0.064(2) 0.3330(7) -0.0936(10) 0.049(6) Uiso 0.437(18) 1 d PGU A 1
H33A H 0.0957 0.3023 -0.1455 0.058 Uiso 0.437(18) 1 calc PR A 1
C34A C -0.091(2) 0.3746(7) -0.1366(9) 0.041(6) Uiso 0.437(18) 1 d PGU A 1
H34A H -0.1665 0.3723 -0.2178 0.050 Uiso 0.437(18) 1 calc PR A 1
C35A C -0.1371(19) 0.4195(7) -0.0607(13) 0.051(6) Uiso 0.437(18) 1 d PGU A 1
H35A H -0.2436 0.4479 -0.0901 0.061 Uiso 0.437(18) 1 calc PR A 1
C36A C -0.027(2) 0.4228(7) 0.0581(12) 0.044(5) Uiso 0.437(18) 1 d PGU A 1
H36A H -0.0585 0.4535 0.1099 0.053 Uiso 0.437(18) 1 calc PR A 1
C31B C 0.1355(14) 0.3841(5) 0.1026(6) 0.016(9) Uiso 0.563(18) 1 d PGU A 2
C32B C 0.2385(12) 0.3651(6) 0.0244(8) 0.038(4) Uiso 0.563(18) 1 d PGU A 2
H32B H 0.3713 0.3536 0.0543 0.046 Uiso 0.563(18) 1 calc PR A 2
C33B C 0.1470(15) 0.3628(6) -0.0975(7) 0.041(4) Uiso 0.563(18) 1 d PGU A 2
H33B H 0.2173 0.3497 -0.1510 0.049 Uiso 0.563(18) 1 calc PR A 2
C34B C -0.0474(14) 0.3795(6) -0.1412(6) 0.037(4) Uiso 0.563(18) 1 d PGU A 2
H34B H -0.1099 0.3779 -0.2246 0.044 Uiso 0.563(18) 1 calc PR A 2
C35B C -0.1503(11) 0.3986(6) -0.0630(8) 0.039(4) Uiso 0.563(18) 1 d PGU A 2
H35B H -0.2832 0.4100 -0.0929 0.046 Uiso 0.563(18) 1 calc PR A 2
C36B C -0.0589(13) 0.4009(6) 0.0589(8) 0.027(3) Uiso 0.563(18) 1 d PGU A 2
H36B H -0.1292 0.4139 0.1123 0.032 Uiso 0.563(18) 1 calc PR A 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'
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
_geom_angle_publ_flag
P1 Au1 Cl1 173.78(8) . . y
P1 Au1 Au2 73.88(3) . . y
Cl1 Au1 Au2 108.75(3) . . y
P1 Au1 Au2 73.88(3) . 4_565 y
Cl1 Au1 Au2 108.75(3) . 4_565 y
Au2 Au1 Au2 119.603(14) . 4_565 y
P2 Au2 Cl2 176.20(7) . . y
P2 Au2 Au1 73.62(4) . . y
Cl2 Au2 Au1 104.67(5) . . y
C1 P1 C1 106.1(4) 4_565 . ?
C1 P1 C11 104.8(2) 4_565 . ?
C1 P1 C11 104.8(2) . . ?
C1 P1 Au1 111.7(2) 4_565 . ?
C1 P1 Au1 111.7(2) . . ?
C11 P1 Au1 116.8(3) . . ?
C21B P2 C31B 109.5(6) . . ?
C21B P2 C1 104.2(4) . . ?
C31B P2 C1 105.9(4) . . ?
C21B P2 C21A 9.0(5) . . ?
C31B P2 C21A 100.8(5) . . ?
C1 P2 C21A 105.7(4) . . ?
C21B P2 C31A 111.8(6) . . ?
C31B P2 C31A 2.3(7) . . ?
C1 P2 C31A 105.1(5) . . ?
C21A P2 C31A 103.0(6) . . ?
C21B P2 Au2 111.9(4) . . ?
C31B P2 Au2 114.3(3) . . ?
C1 P2 Au2 110.3(2) . . ?
C21A P2 Au2 118.7(3) . . ?
C31A P2 Au2 113.0(5) . . ?
P1 C1 P2 110.2(3) . . ?
C12 C11 C16 121.1(9) . . ?
C12 C11 P1 119.9(7) . . ?
C16 C11 P1 119.0(7) . . ?
C11 C12 C13 119.6(10) . . ?
C14 C13 C12 118.7(10) . . ?
C15 C14 C13 122.2(10) . . ?
C14 C15 C16 118.4(10) . . ?
C15 C16 C11 120.0(10) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A P2 120.4(5) . . ?
C26A C21A P2 119.5(5) . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B P2 120.3(6) . . ?
C26B C21B P2 119.7(6) . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P2 125.0(8) . . ?
C36A C31A P2 115.0(8) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B P2 120.1(5) . . ?
C36B C31B P2 119.9(5) . . ?
C33B C32B C31B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
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 2.248(2) . y
Au1 Cl1 2.308(2) . y
Au1 Au2 3.3709(4) . y
Au1 Au2 3.3709(4) 4_565 ?
Au2 P2 2.2411(17) . y
Au2 Cl2 2.3036(18) . y
P1 C1 1.831(6) 4_565 ?
P1 C1 1.831(6) . ?
P1 C11 1.838(9) . ?
P2 C21B 1.795(7) . ?
P2 C31B 1.816(7) . ?
P2 C1 1.840(6) . ?
P2 C21A 1.841(7) . ?
P2 C31A 1.848(10) . ?
C11 C12 1.376(11) . ?
C11 C16 1.394(11) . ?
C12 C13 1.405(12) . ?
C13 C14 1.389(13) . ?
C14 C15 1.388(13) . ?
C15 C16 1.393(13) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
