Complexes with Platinum−Ruthenium Bonds: The Stepwise Formation of Complexes Containing PtRu and PtRu2Units
Sterenberg, Brian T.; Jennings, Michael C.; Puddephatt, Richard J.; Organometallics 18 (1999) 2162–; doi:10.1021/om990032z

data_4077759
_publ_section_title
;
 Complexes with Platinum&#x2212;Ruthenium Bonds:&#x00A0; The Stepwise
 Formation of Complexes Containing PtRu and PtRu2Units
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2162
_journal_paper_doi               10.1021/om990032z
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C56 H44 O6 P4 Pt Ru2'
_chemical_formula_weight         1334.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.444(3)
_cell_length_b                   16.842(3)
_cell_length_c                   23.757(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4950.1(18)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31241
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    3.603
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       shoeboxes
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+7.8614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0667
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          8168
_reflns_number_total             10042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990032z.cif
_cod_data_source_block           mj010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+7.8614P] 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^)+(0.0243P)^2^+7.8614P] 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        4950.2(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077759