The synthesis and characterisation of the cluster dianion [PtRu5C(CO)15]2? and its reactions with Au and Pt cationic fragments produced in situ
Khimyak, Tetyana; Johnson, Brian F. G.; Hermans, Sophie; Bond, Andrew D.; Dalton Transactions  (2003) 2651–; doi:10.1039/b303178k

data_7012975
_publ_section_title
;
 The synthesis and characterisation of the cluster dianion
 [PtRu5C(CO)15]2? and its reactions with Au and Pt cationic fragments
 produced in situ
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2651
_journal_paper_doi               10.1039/b303178k
_journal_year                    2003
_chemical_formula_moiety         'C71 H45 O16 P3 Pt4 Ru5, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C71.75 H46.5 Cl1.5 O16 P3 Pt4 Ru5'
_chemical_formula_weight         2596.38
_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
_cell_angle_alpha                83.243(1)
_cell_angle_beta                 85.780(1)
_cell_angle_gamma                64.436(1)
_cell_formula_units_Z            4
_cell_length_a                   13.2537(1)
_cell_length_b                   13.9213(2)
_cell_length_c                   44.3366(6)
_cell_measurement_reflns_used    107416
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     7326.02(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'XP (Sheldrick 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            48263
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.792
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4830
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1833
_refine_ls_number_reflns         21911
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+15.9715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                17020
_reflns_number_total             21911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b303178k.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        7326.02(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71.75 H46.50 Cl1.50 O16 P3 Pt4 Ru5'
_cod_database_code               7012975