Synthesis and Structure of the Cluster Ion Pair {Ru3(CO)9[μ-P(NPri2)2]3}{Ru6(CO)15(μ6-C)[μ-P(NPri2)2]}. A Theoretical Overview of M3(μ-PR2)3 Frameworks
Weibin Wang; Paul J. Low; Arthur J. Carty; Enrico Sappa; Giuliana Gervasio; Carlo Mealli; Andrea Ienco; Enrique Perez-Carreño; Inorganic Chemistry 39 (2000) 998–1005; doi:10.1021/ic990195f

data_4300010
_publ_section_title
;
Synthesis and Structure of the Cluster Ion Pair
{Ru3(CO)9[\m-P(NPri2)2]3}{Ru6(CO)15(\m6-C)[\m-P(NPri2)2]}. A Theoretical
Overview of M3(\m-PR2)3 Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              998
_journal_page_last               1005
_journal_paper_doi               10.1021/ic990195f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C76.5 H0 N8 O24 P4 Ru9'
_chemical_formula_weight         2448.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.14
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.537(8)
_cell_length_b                   36.151(16)
_cell_length_c                   19.407(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10898(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12206
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.329
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             4652
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         11891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.308
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_obs          0.0689
_refine_ls_shift/esd_max         3.908
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+221.6086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2802
_refine_ls_wR_factor_obs         0.1923
_reflns_number_observed          8006
_reflns_number_total             11891
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+221.6086P] 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^)+(0.0927P)^2^+221.6086P] 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        10898.3(79)
_cod_original_formula_sum        'C76.50 H0 N8 O24 P4 Ru9'
_cod_database_code               4300010