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_4316734
_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            'C27 H11 Au Br F10 N3 Pt'
_chemical_formula_weight         1039.35
_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                 100.128(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7955(19)
_cell_length_b                   6.7848(6)
_cell_length_c                   16.6706(14)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.72
_cell_volume                     2538.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    12.953
_exptl_absorpt_correction_T_max  0.1991
_exptl_absorpt_correction_T_min  0.0624
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+6.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                4362
_reflns_number_total             4681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008208_si_001_4.cif
_cod_data_source_block           lhd185a-Compound_4
_cod_depositor_comments
;
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               4316734