Probing the Lewis basicity of the metalloligand [Pt2(μ-Se)2(PPh3)4] on tin substrates by electrospray mass spectrometry
Yeo, Jeremy S. L.; Vittal, Jagadese J.; Henderson, William; Andy Hor, T. S.; Journal of the Chemical Society, Dalton Transactions  (2001) 315–; doi:10.1039/b006907h

data_7010210
_publ_section_title
;
 Probing the Lewis basicity of the metalloligand [Pt2(\m-Se)2(PPh3)4]
 on tin substrates by electrospray mass spectrometry
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              315
_journal_paper_doi               10.1039/b006907h
_journal_year                    2001
_chemical_formula_sum            'C80 H78 Cl F6 P5 Pt2 Se2 Sn2'
_chemical_formula_weight         2129.20
_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
_cell_angle_alpha                86.54(2)
_cell_angle_beta                 86.82(2)
_cell_angle_gamma                87.80(2)
_cell_formula_units_Z            2
_cell_length_a                   12.337(2)
_cell_length_b                   16.102(5)
_cell_length_c                   21.258(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_volume                     4206.1(18)
_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      223(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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30600
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.947
_exptl_absorpt_correction_T_max  0.297556
_exptl_absorpt_correction_T_min  0.408443
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 1996) '
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Rectangular Block, cut  '
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   0.976
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         18652
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      0.981
_refine_ls_restrained_S_obs      0.998
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         2.269
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+15.2210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1324
_refine_ls_wR_factor_obs         0.1211
_reflns_number_observed          15275
_reflns_number_total             18652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006907h.txt
_cod_data_source_block           148
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+15.2210P] 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^)+(0.0796P)^2^+15.2210P] 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        4206.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010210