Electronic Influences on Metallophilic Interactions in [Pt(tpy)X][Au(C6F5)2] Double Salts
Val Phillips; Kathryn J. Willard; James A. Golen; Curtis J. Moore; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 49 (2010) 9265–9274; doi:10.1021/ic1008208

data_4316735
_publ_section_title
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 Electronic Influences on Metallophilic Interactions in
 [Pt(tpy)X][Au(C6F5)2] Double Salts
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9274
_journal_paper_doi               10.1021/ic1008208
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C54 H22 Au2 F20 I2 N6 Pt2'
_chemical_formula_weight         2172.69
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.2240(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4040(9)
_cell_length_b                   24.4020(15)
_cell_length_c                   15.0590(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.41
_cell_volume                     5107.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    12.519
_exptl_absorpt_correction_T_max  0.4194
_exptl_absorpt_correction_T_min  0.0996
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.826
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         8.336
_refine_diff_density_min         -4.837
_refine_diff_density_rms         0.318
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0175P)^2^+286.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                9098
_reflns_number_total             10704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008208_si_001_5.cif
_cod_data_source_block           lhd165_Compound_5
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4316735
_comments
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Gold atoms were found to be disorderd over two positions, Au1 and Au1B were 
at 92 and 8 % occupancy giving Au1-C31, Au1-C37  bond lengths of 2.061 and 2.074
and for Au1B-C40 2.566 angstroms. Gold atoms Au2 and Au2B were at 90 and 10 %
occupancy with Au2-C43, Au2-C49 bond lengths of 2.041 and 2.054 angstroms and
for Au2B-C52 2.538 angstroms.
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