Complexes with Platinum-Iridium Bonds: Stepwise Formation of a PtIr2 Cluster Complex
Brian T. Sterenberg; Hilary A. Jenkins; Richard J. Puddephatt; Organometallics 18 (1999) 219–226; doi:10.1021/om980665y

data_4063220
_publ_section_title
;
 Complexes with Platinum-Iridium Bonds: Stepwise Formation of a PtIr2
 Cluster Complex
;
_journal_name_full               Organometallics
_journal_page_first              219
_journal_page_last               226
_journal_paper_doi               10.1021/om980665y
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C78.25 H66.5 Cl0.5 Ir2 O3 P6 Pt'
_chemical_formula_weight         1837.85
_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                 101.215(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9054(12)
_cell_length_b                   17.315(2)
_cell_length_c                   32.573(3)
_cell_measurement_temperature    294(2)
_cell_volume                     7139.6(12)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius SCALEPACK'
_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      294(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans, phi 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  0.1504
_diffrn_reflns_av_sigmaI/netI    0.2950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20673
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  0.4336
_exptl_absorpt_correction_T_min  0.2982
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             3562
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.935
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.2179
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         -3.899
_refine_ls_shift/esd_mean        0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2144
_refine_ls_wR_factor_obs         0.1330
_reflns_number_observed          3590
_reflns_number_total             9260
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0558P)^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^)+(0.0558P)^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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C78.25 H66.50 Cl0.50 Ir2 O3 P6 Pt'
_cod_database_code               4063220