Synthesis, Characterization, and Electrochemical Relationships of Dinuclear Complexes of Platinum(II) and Platinum(III) Containing Ortho-Metalated Tertiary Arsine Ligands
Martin A. Bennett; Suresh K. Bhargava; Alan M. Bond; Alison J. Edwards; Si-Xuan Guo; Steven H. Privér; A. David Rae; Anthony C. Willis; Inorganic Chemistry 43 (2004) 7752–7763; doi:10.1021/ic0498790

data_4312126
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Relationships of
 Dinuclear Complexes of Platinum(II) and Platinum(III) Containing
 Ortho-Metalated Tertiary Arsine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7752
_journal_page_last               7763
_journal_paper_doi               10.1021/ic0498790
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C76 H64 As4 Br2 Pt2, 4(C H2 Cl2) '
_chemical_formula_sum            'C80 H72 As4 Br2 Cl8 Pt2'
_chemical_formula_weight         2166.62
_chemical_melting_point          ?
_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
_audit_creation_date             02-03-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-05-03 - Report on C80 H72 As4 Br2 Cl8 Pt2
             by Anthony C. Willis
             for  Steven Priver and Martin Bennett

2001-05-06 - passes checkcif tests with minor warnings  

;
_cell_angle_alpha                97.4468(5)
_cell_angle_beta                 98.2516(6)
_cell_angle_gamma                115.0814(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5730(1)
_cell_length_b                   12.7721(1)
_cell_length_c                   13.5518(1)
_cell_measurement_reflns_used    40895
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1906.05(3)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55973
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.761
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' red  '
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.05
_refine_diff_density_min         -3.28
_refine_ls_extinction_coef       156.1(75)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0567
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9053
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002256
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 1.42    0.000674   0.926    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0400
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                9053
_reflns_number_total             11150
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic0498790si20040130_085008_4.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C80 H72 As4 Br2 Cl8 Pt2 '
_cod_database_code               4312126