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_7010208
_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            'C74 H66 Cl F6 P5 Pt2 Se2 Sn'
_chemical_formula_weight         1926.36
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 91.88
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2150(3)
_cell_length_b                   19.524
_cell_length_c                   18.0565(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_volume                     7122.66(16)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34409
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    5.496
_exptl_absorpt_correction_T_max  0.4517
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   'Sadabs (Sheldick 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.000079(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         13100
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+4.3518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                11305
_reflns_number_total             13100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006907h.txt
_cod_data_source_block           042
_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 
;
_cod_original_cell_volume        7122.52(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010208