Subtlety in the reactivity of a diketo phosphorus ylide towards mercuric halides: the unprecedented O-coordination of α-acetyl-α-benzoylmethylenetriphenylphosphorane to Hg(ii)
Laavanya, Parthasarathi; Venkatasubramanian, Ulaganathan; Panchanatheswaran, Krishnaswamy; Bauer, Jeanette A. Krause; Chemical Communications  (2001) 1660–; doi:10.1039/b104082k

data_7115036
_publ_section_title
;
 Subtlety in the reactivity of a diketo phosphorus ylide towards mercuric
 halides: the unprecedented O-coordination of
 \a-acetyl-\a-benzoylmethylenetriphenylphosphorane to Hg(ii)
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1660
_journal_paper_doi               10.1039/b104082k
_journal_year                    2001
_chemical_formula_sum            'C56 H46 Cl2 Hg O4 P2'
_chemical_formula_weight         1116.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0000(11)
_cell_angle_beta                 100.525(2)
_cell_angle_gamma                90.0000(11)
_cell_formula_units_Z            2
_cell_length_a                   13.4399(2)
_cell_length_b                   10.0105(3)
_cell_length_c                   17.9576(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2375.37(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25177
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.467
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1116
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         11403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.8568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0587
_reflns_number_observed          8726
_reflns_number_total             11404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104082k.txt
_cod_data_source_block           y2hgcl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.8568P] 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^)+(0.0292P)^2^+0.8568P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7115036