Rapid Inversion at Phosphorus in the [η4-(C6H11)3SnP7W(CO)3]2- and [(en)(CO)3W(η1,η4-P7)M(CO)3]3- Ions Where M = Cr, W
Scott Charles; Janet A. Danis; James C. Fettinger; Bryan W. Eichhorn; Inorganic Chemistry 36 (1997) 3772–3778; doi:10.1021/ic961177q

data_4323516
_publ_section_title
;
 Rapid Inversion at Phosphorus in the [\h4-(C6H11)3SnP7W(CO)3]2- and
 [(en)(CO)3W(\h1,\h4-P7)M(CO)3]3- Ions Where M = Cr, W
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3772
_journal_page_last               3778
_journal_paper_doi               10.1021/ic961177q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C66 H132 K3 N12 O24 P7 W2'
_chemical_formula_weight         2179.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                82.419(11)
_cell_angle_beta                 76.830(14)
_cell_angle_gamma                69.160(15)
_cell_formula_units_Z            2
_cell_length_a                   14.396(4)
_cell_length_b                   17.543(3)
_cell_length_c                   20.518(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4708.0(17)
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12852
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.343
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.121
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1576
_refine_ls_wR_factor_obs         0.1431
_reflns_number_observed          7741
_reflns_number_total             12261
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961177q_1.cif
_cod_data_source_block           73
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0830P)^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^)+(0.0830P)^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        4708.0(15)
_cod_database_code               4323516