#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/94/7029476.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_7029476
loop_
_publ_author_name
'Monzittu, Francesco M.'
'Fernández-Moreira, Vanesa'
'Lippolis, Vito'
'Arca, Massimiliano'
'Laguna, Antonio'
'Gimeno, M Concepción'
_publ_section_title
;
 Different emissive properties in dithiolate gold(i) complexes as a
 function of the presence of phenylene spacers.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6212
_journal_page_last               6220
_journal_paper_doi               10.1039/c3dt53530d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C50 H42 Au2 P2 S2'
_chemical_formula_weight         1162.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.8050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4157(2)
_cell_length_b                   9.02110(10)
_cell_length_c                   16.5956(2)
_cell_measurement_reflns_used    15203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7970
_cell_measurement_theta_min      4.1640
_cell_volume                     2076.59(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20406
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    7.270
_exptl_absorpt_correction_T_max  0.4758
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0154P)²+2.1312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                3686
_reflns_number_total             3838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53530d2.cif
_cod_data_source_block           c310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2076.59(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.747730(6) 0.590447(9) 1.016794(5) 0.01371(4) Uani 1 1 d .
P1 P 0.75511(4) 0.72977(6) 0.90566(4) 0.01242(12) Uani 1 1 d .
C1 C 0.85225(15) 0.6940(3) 0.85831(14) 0.0148(5) Uani 1 1 d .
C2 C 0.91430(17) 0.5752(3) 0.88469(17) 0.0215(5) Uani 1 1 d .
H2 H 0.9035 0.5078 0.9252 0.026 Uiso 1 1 calc R
C3 C 0.99240(18) 0.5552(3) 0.85174(19) 0.0274(6) Uani 1 1 d .
H3 H 1.0354 0.4747 0.8703 0.033 Uiso 1 1 calc R
C4 C 1.00778(17) 0.6519(3) 0.79214(17) 0.0253(6) Uani 1 1 d .
H4 H 1.0607 0.6370 0.7693 0.030 Uiso 1 1 calc R
C5 C 0.94625(17) 0.7703(3) 0.76577(16) 0.0230(5) Uani 1 1 d .
H5 H 0.9569 0.8367 0.7248 0.028 Uiso 1 1 calc R
C6 C 0.86928(16) 0.7923(3) 0.79888(15) 0.0179(5) Uani 1 1 d .
H6 H 0.8277 0.8747 0.7812 0.022 Uiso 1 1 calc R
C11 C 0.64291(15) 0.7204(2) 0.82320(14) 0.0138(5) Uani 1 1 d .
C12 C 0.63793(16) 0.6891(3) 0.74040(15) 0.0175(5) Uani 1 1 d .
H12 H 0.6954 0.6778 0.7235 0.021 Uiso 1 1 calc R
C13 C 0.54909(17) 0.6741(3) 0.68230(16) 0.0223(5) Uani 1 1 d .
H13 H 0.5459 0.6501 0.6259 0.027 Uiso 1 1 calc R
C14 C 0.46480(17) 0.6937(3) 0.70580(16) 0.0217(5) Uani 1 1 d .
H14 H 0.4041 0.6849 0.6654 0.026 Uiso 1 1 calc R
C15 C 0.46920(17) 0.7261(3) 0.78792(17) 0.0236(6) Uani 1 1 d .
H15 H 0.4116 0.7404 0.8042 0.028 Uiso 1 1 calc R
C16 C 0.55799(17) 0.7377(3) 0.84665(16) 0.0224(5) Uani 1 1 d .
H16 H 0.5609 0.7576 0.9035 0.027 Uiso 1 1 calc R
C21 C 0.77533(16) 0.9229(2) 0.93593(14) 0.0130(5) Uani 1 1 d .
C22 C 0.71362(16) 1.0391(3) 0.90184(15) 0.0158(5) Uani 1 1 d .
H22 H 0.6559 1.0207 0.8590 0.019 Uiso 1 1 calc R
C23 C 0.73736(17) 1.1828(3) 0.93112(15) 0.0186(5) Uani 1 1 d .
H23 H 0.6956 1.2626 0.9079 0.022 Uiso 1 1 calc R
C24 C 0.82089(17) 1.2102(3) 0.99358(15) 0.0196(5) Uani 1 1 d .
H24 H 0.8358 1.3085 1.0135 0.023 Uiso 1 1 calc R
C25 C 0.88310(18) 1.0952(3) 1.02731(17) 0.0229(6) Uani 1 1 d .
H25 H 0.9410 1.1143 1.0697 0.027 Uiso 1 1 calc R
C26 C 0.85999(17) 0.9525(3) 0.99860(16) 0.0202(5) Uani 1 1 d .
H26 H 0.9023 0.8734 1.0218 0.024 Uiso 1 1 calc R
S1 S 0.72947(4) 0.45310(7) 1.12849(4) 0.01860(12) Uani 1 1 d .
C30 C 0.68448(18) 0.5930(3) 1.18942(16) 0.0196(5) Uani 1 1 d .
H30A H 0.6429 0.5437 1.2200 0.024 Uiso 1 1 calc R
H30B H 0.7399 0.6374 1.2314 0.024 Uiso 1 1 calc R
C31 C 0.62788(16) 0.7146(3) 1.13533(15) 0.0169(5) Uani 1 1 d .
C32 C 0.53685(16) 0.6886(3) 1.08159(15) 0.0172(5) Uani 1 1 d .
H32 H 0.5085 0.5933 1.0803 0.021 Uiso 1 1 calc R
C33 C 0.48715(16) 0.7990(3) 1.03011(15) 0.0167(5) Uani 1 1 d .
H33 H 0.4248 0.7783 0.9945 0.020 Uiso 1 1 calc R
C34 C 0.52636(16) 0.9409(3) 1.02901(15) 0.0151(5) Uani 1 1 d .
C35 C 0.61759(17) 0.9664(3) 1.08353(16) 0.0193(5) Uani 1 1 d .
H35 H 0.6463 1.0615 1.0849 0.023 Uiso 1 1 calc R
C36 C 0.66721(17) 0.8551(3) 1.13586(15) 0.0190(5) Uani 1 1 d .
H36 H 0.7290 0.8756 1.1725 0.023 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'
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'
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_3
P1 Au1 S1 176.13(2) .
C1 P1 C11 107.46(10) .
C1 P1 C21 101.92(10) .
C11 P1 C21 107.25(10) .
C1 P1 Au1 117.97(8) .
C11 P1 Au1 111.08(7) .
C21 P1 Au1 110.36(8) .
C2 C1 C6 119.4(2) .
C2 C1 P1 120.58(19) .
C6 C1 P1 119.89(17) .
C1 C2 C3 119.8(2) .
C4 C3 C2 120.3(2) .
C5 C4 C3 120.1(2) .
C6 C5 C4 120.1(2) .
C5 C6 C1 120.3(2) .
C12 C11 C16 119.3(2) .
C12 C11 P1 123.54(17) .
C16 C11 P1 117.10(18) .
C13 C12 C11 119.9(2) .
C12 C13 C14 120.5(2) .
C15 C14 C13 119.9(2) .
C14 C15 C16 119.8(2) .
C15 C16 C11 120.6(2) .
C22 C21 C26 119.4(2) .
C22 C21 P1 125.04(18) .
C26 C21 P1 115.58(17) .
C21 C22 C23 119.3(2) .
C24 C23 C22 120.7(2) .
C23 C24 C25 120.3(2) .
C26 C25 C24 119.3(2) .
C25 C26 C21 121.0(2) .
C30 S1 Au1 101.99(8) .
C31 C30 S1 112.69(17) .
C36 C31 C32 118.1(2) .
C36 C31 C30 120.4(2) .
C32 C31 C30 121.5(2) .
C33 C32 C31 121.1(2) .
C32 C33 C34 121.6(2) .
C35 C34 C33 117.0(2) .
C35 C34 C34 121.5(3) 3_677
C33 C34 C34 121.5(3) 3_677
C36 C35 C34 121.2(2) .
C31 C36 C35 121.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2582(6) .
Au1 S1 2.3035(6) .
P1 C1 1.812(2) .
P1 C11 1.814(2) .
P1 C21 1.814(2) .
C1 C2 1.388(3) .
C1 C6 1.397(3) .
C2 C3 1.391(4) .
C3 C4 1.381(4) .
C4 C5 1.381(4) .
C5 C6 1.380(3) .
C11 C12 1.385(3) .
C11 C16 1.391(3) .
C12 C13 1.384(3) .
C13 C14 1.385(3) .
C14 C15 1.378(4) .
C15 C16 1.386(3) .
C21 C22 1.392(3) .
C21 C26 1.397(3) .
C22 C23 1.393(3) .
C23 C24 1.381(3) .
C24 C25 1.386(3) .
C25 C26 1.381(3) .
S1 C30 1.842(2) .
C30 C31 1.508(3) .
C31 C36 1.388(4) .
C31 C32 1.391(3) .
C32 C33 1.379(3) .
C33 C34 1.401(3) .
C34 C35 1.398(3) .
C34 C34 1.498(5) 3_677
C35 C36 1.391(3) .
