Synthesis and Crystal Structure of the First Cluster Displaying PdI-AgI Interactions: [Ag2Pd2(SC6F5)2(SO3CF3)(dppm)3]SO3CF3.CH2Cl2
Rafael Usón; Miguel A. Usón; Santiago Herrero; Inorganic Chemistry 36 (1997) 5959–5961; doi:10.1021/ic970457i

data_4323704
_publ_section_title
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 Synthesis and Crystal Structure of the First Cluster Displaying PdI-AgI
 Interactions: [Ag2Pd2(SC6F5)2(SO3CF3)(dppm)3]SO3CF3.CH2Cl2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5959
_journal_page_last               5961
_journal_paper_doi               10.1021/ic970457i
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C90 H68 Ag2 Cl2 F16 O6 P6 Pd2 S4'
_chemical_formula_weight         2362.94
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.03(3)
_cell_angle_beta                 87.14(2)
_cell_angle_gamma                76.44(2)
_cell_formula_units_Z            2
_cell_length_a                   15.462(5)
_cell_length_b                   17.297(6)
_cell_length_c                   19.933(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      7.50
_cell_volume                     5088(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'four-circle Nicolet (Siemens) autodiffractometer'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14370
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_time  '300 min.'
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            red_orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       parallelopipeds
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.124
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_refine_ls_number_reflns         13857
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1454
_refine_ls_wR_factor_obs         0.1322
_reflns_number_observed          9939
_reflns_number_total             13857
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970457i.cif
_cod_data_source_block           h1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0926P)^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^)+(0.0926P)^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 
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_cod_original_cell_volume        5087.6(29)
_cod_database_code               4323704