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_7115037
_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            'C28 H23 Br2 Hg O2 P'
_chemical_formula_weight         782.84
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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-97
_cell_angle_alpha                94.835(2)
_cell_angle_beta                 98.281(2)
_cell_angle_gamma                102.172(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5287(6)
_cell_length_b                   11.6425(8)
_cell_length_c                   12.3992(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1321.22(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13906
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    8.933
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+2.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5606
_reflns_number_total             6329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104082k.txt
_cod_data_source_block           y2hgbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+2.8380P] 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^)+(0.0385P)^2^+2.8380P] 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               7115037