Electrochemically Informed Synthesis and Characterization of Salts of the [Pt2(μ-κAs,κC-C6H3-5-Me-2-AsPh2)4]+ Lantern Complex Containing a Pt-Pt Bond of Order 1/2
Martin A. Bennett; Suresh K. Bhargava; John F. Boas; René T. Boeré; Alan M. Bond; Alison J. Edwards; Si-Xuan Guo; Anton Hammerl; John R. Pilbrow; Steven H. Privér; Peter Schwerdtfeger; Inorganic Chemistry 44 (2005) 2472–2482; doi:10.1021/ic048660i

data_4308994
_publ_contact_author_address
;
School of Chemistry,
Monash University,
Building 23,
Clayton, Victoria
Australia 3800
;
_publ_contact_author_email       alan.bond@sci.monash.edu.au
_publ_contact_author_name        'Alan M. Bond'
_publ_section_title
;
Electrochemically Informed Synthesis and Characterization of Salts of the
[Pt2(\m-\kAs,\kC-C6H3-5-Me-2-AsPh2)4]+ Lantern Complex Containing a Pt-Pt
Bond of Order 1/2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2472
_journal_page_last               2482
_journal_paper_doi               10.1021/ic048660i
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C76 H64 As4 Pt2, C H2 Cl2, B F4'
_chemical_formula_sum            'C77 H66 As4 B Cl2 F4 Pt2'
_chemical_formula_weight         1838.85
_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_date             03-19-05
_audit_creation_method           'maXus + CRYSTALS_ver_12-03-99'
_cell_angle_alpha                72.3778(4)
_cell_angle_beta                 81.9072(4)
_cell_angle_gamma                74.9263(5)
_cell_formula_units_Z            2
_cell_length_a                   13.20880(10)
_cell_length_b                   14.19800(10)
_cell_length_c                   22.0121(2)
_cell_measurement_reflns_used    87913
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3790.38(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction
;
Denzo and Scalepak (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
    CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
    CRYSTALS (Watkin et al 2001) + maXus(Mackay et al., 1999)
;
_computing_structure_refinement
;
    CRYSTALS (Watkin et al 2001)
PLATON (Spek 1990)
;
_computing_structure_solution
;
    SIR97 (Altomare et al, 1999)
;
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04150
_diffrn_orient_matrix_UB_12      -0.05004
_diffrn_orient_matrix_UB_13      -0.04415
_diffrn_orient_matrix_UB_21      -0.05994
_diffrn_orient_matrix_UB_22      -0.04132
_diffrn_orient_matrix_UB_23      0.02164
_diffrn_orient_matrix_UB_31      -0.01454
_diffrn_orient_matrix_UB_32      0.02597
_diffrn_orient_matrix_UB_33      -0.03737
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105271
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    5.54
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.42
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0702
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9333
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001595
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
 89.1    -140.     74.6    -23.2    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0292
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         1.87
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                9333
_reflns_number_total             17278
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic048660isi20040929_024743.cif
_cod_data_source_block           global
_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.

'_atom_sites_solution_hydrogens' value 'geom ' changed to
'geom' 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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C77 H66 As4 B Cl2 F4 Pt2 '
_cod_database_code               4308994