μ-(2-Thioxo-1,3-dithiole-4,5-dithiolato)-bis{[tris(<i>p</i>-methoxyphenyl)phosphine]gold(I)}
Cerrada, Elena; Laguna, Mariano; Villacampa, M. Dolores; Acta Crystallographica Section C 54 (1998) 201–203; doi:10.1107/S0108270197013346

data_2007016
_publ_section_title
\m-(2-Thioxo-1,3-dithiole-4,5-dithiolato)-bis{[tris(<i>p</i>-methoxyphenyl)phosphine]gold(I)}
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              201
_journal_page_last               203
_journal_paper_doi               10.1107/S0108270197013346
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au2 (C3 S5) (C21 H21 O3 P)2]'
_chemical_formula_moiety         'C45 H42 Au2 O6 P2 S5'
_chemical_formula_sum            'C45 H42 Au2 O6 P2 S5'
_chemical_formula_weight         1294.96
_chemical_name_systematic
;
\m^2^(2-thioxo-1,3-dithiole-4,5-dithiolate)bis(tri-p-metoxyphenyl
phosphine)digold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.776(3)
_cell_length_b                   13.262(3)
_cell_length_c                   24.964(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     4547(2)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4_(Stoe,_1987a)
_computing_data_reduction        REDU4_(Stoe,_1987b)
_computing_molecular_graphics    'XP (Siemens 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Stoe Siemens AED-2'
_diffrn_measurement_method       \w/\q
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8726
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.794
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   'Psi scans (XEMP; Siemens 1990a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.322
_refine_diff_density_min         -2.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_obs          .0413
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         .0868
_reflns_number_observed          6280
_reflns_number_total             8023
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1240.cif
_cod_data_source_block           lola5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.1665P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.1665P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4547.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007016