Structural, Dynamic, and Theoretical Studies of [AunPt2(PPh3)4(μ-S)2-n(μ3-S)nL][PF6] [n = 1, L = PPh3; n = 2, L = Ph2PCH2PPh2, (C5H4PPh2)2Fe]
Zhaohui Li; Zhi-Heng Loh; K. F. Mok; T. S. Andy Hor; Inorganic Chemistry 39 (2000) 5299–5305; doi:10.1021/ic991416k

data_4321579
_publ_section_title
;
 Structural, Dynamic, and Theoretical Studies of
 [AunPt2(PPh3)4(\m-S)2-n(\m3-S)nL][PF6] [n = 1, L = PPh3; n = 2, L =
 Ph2PCH2PPh2, (C5H4PPh2)2Fe]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5299
_journal_page_last               5305
_journal_paper_doi               10.1021/ic991416k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C97 H82 Au2 F12 P8 Pt2 S2'
_chemical_formula_weight         2571.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.950(2)
_cell_length_b                   16.0157(8)
_cell_length_c                   18.8460(9)
_cell_measurement_temperature    293(2)
_cell_volume                     9643.5(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59290
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    6.169
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       'Crystal fragment in capillary'
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         17934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+7.3165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1403
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          13470
_reflns_number_total             17938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991416k_3.cif
_cod_data_source_block           complex3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+7.3165P] 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^)+(0.0783P)^2^+7.3165P] 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        9643.6(8)
_cod_database_code               4321579