A rapid screening, ‘combinatorial-type’ survey of the metalloligand chemistry of Pt2(PPh3)4(μ-S)2 using electrospray mass spectrometry
Fong, S.-W. Audi; Vittal, Jagadese J.; Hor, T. S. Andy; Henderson, William; Oliver, Allen G.; Rickard, Clifton E. F.; Chemical Communications  (2001) 421–; doi:10.1039/b009616b

data_7114922
_publ_section_title
;
 A rapid screening, &#x2018;combinatorial-type&#x2019; survey of the
 metalloligand chemistry of Pt2(PPh3)4(\m-S)2 using electrospray mass
 spectrometry
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              421
_journal_paper_doi               10.1039/b009616b
_journal_year                    2001
_chemical_formula_sum            'C168 H130 Au2 B2 F8 N2 P8 Pt4 S4'
_chemical_formula_weight         3900.65
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.6430(10)
_cell_angle_beta                 95.9660(10)
_cell_angle_gamma                93.9230(10)
_cell_formula_units_Z            2
_cell_length_a                   18.0900(2)
_cell_length_b                   21.3643(2)
_cell_length_c                   23.0658(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_volume                     8733.44(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       multi-scan
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.6886
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1648
_refine_ls_number_reflns         30322
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.542
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                20962
_reflns_number_total             30322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009616b.txt
_cod_data_source_block           whaf4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] 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^)+(0.0557P)^2^+0.0000P] 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        8733.43(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114922