Synthesis and structural characterisation of the mixed metal clusters [Rh2Pt3(μ-CO)5(CO)4(PPh3)3] and [Rh2Pt2(μ-CO)3(CO)4(PPh3)3]; crystal structure of [Rh2Pt3(μ-CO)5(CO)4(PPh3)3] †
Dolgushin, Fiodor M.; Grachova, Elena V.; Heaton, Brian T.; Iggo, Jonathan A.; Koshevoy, Igor O.; Podkorytov, Ivan S.; Smawfield, Daniel J.; Tunik, Sergey P.; Whyman, Robin; Yanovskii, Aleksandr I.; Journal of the Chemical Society, Dalton Transactions  (1999) 1609–; doi:10.1039/a809118h

data_7027187
_publ_section_title
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 Synthesis and structural characterisation of the mixed metal clusters
 [Rh2Pt3(\m-CO)5(CO)4(PPh3)3] and [Rh2Pt2(\m-CO)3(CO)4(PPh3)3]; crystal
 structure of [Rh2Pt3(\m-CO)5(CO)4(PPh3)3]&#x200A;&#x2020;
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_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1609
_journal_paper_doi               10.1039/a809118h
_journal_year                    1999
_chemical_formula_sum            'C64 H46 Cl3 O9 P3 Pt3 Rh2'
_chemical_formula_weight         1949.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 134.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.120(12)
_cell_length_b                   24.245(7)
_cell_length_c                   24.169(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     14331(9)
_computing_structure_refinement  'SHELXTL PLUS 5 (gamma version)'
_computing_structure_solution    'SHELXTL PLUS 5 (gamma version)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11927
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.515
_exptl_absorpt_correction_T_max  1.242
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       prism
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.425
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.960
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_obs          0.0621
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1684
_refine_ls_wR_factor_obs         0.1354
_reflns_number_observed          7441
_reflns_number_total             11927
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809118hsup1.cif
_cod_data_source_block           8/09118H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14331.0(79)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027187