Synthesis and Characterization of Mixed Ruthenium/Platinum μ4-Phosphinidene, Phosphorus Monoxide, and Related Clusters
Ludmila Scoles; John H. Yamamoto; Luc Brissieux; Brian T. Sterenberg; Konstantin A. Udachin; Arthur J. Carty; Inorganic Chemistry 40 (2001) 6731–6736; doi:10.1021/ic0106423

data_4320713
_publ_section_title
;
 Synthesis and Characterization of Mixed Ruthenium/Platinum
 \m4-Phosphinidene, Phosphorus Monoxide, and Related Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6731
_journal_page_last               6736
_journal_paper_doi               10.1021/ic0106423
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C34 H29 N O10 P2 Pt Ru3'
_chemical_formula_weight         1171.82
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.717(3)
_cell_length_b                   10.0918(8)
_cell_length_c                   20.7789(16)
_cell_measurement_temperature    173(2)
_cell_volume                     7853.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.473
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45587
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.818
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.346
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+6.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                7533
_reflns_number_total             10183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106423_2.cif
_cod_data_source_block           jhy50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+6.2112P] 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^)+(0.0280P)^2^+6.2112P] 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        7853.5(11)
_cod_database_code               4320713