#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:28:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180264 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115037
loop_
_publ_author_name
'Laavanya, Parthasarathi'
'Venkatasubramanian, Ulaganathan'
'Panchanatheswaran, Krishnaswamy'
'Bauer, Jeanette A. Krause'
_publ_section_title
;
 Subtlety in the reactivity of a diketo phosphorus ylide towards mercuric
 halides: the unprecedented O-coordination of
 α-acetyl-α-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/[σ²(Fo²)+(0.0385P)²+2.8380P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.386735(19) 0.081692(14) 0.404547(13) 0.02670(6) Uani 1 d .
Br1 Br 0.35109(5) -0.13258(4) 0.41816(3) 0.02616(9) Uani 1 d .
Br2 Br 0.30608(5) 0.26691(4) 0.42397(4) 0.03676(11) Uani 1 d .
O1 O 0.5507(3) 0.1056(2) 0.2743(2) 0.0237(6) Uani 1 d .
O2 O 0.7710(3) 0.2014(3) -0.0174(2) 0.0244(6) Uani 1 d .
C1 C 0.6499(4) 0.1966(3) 0.1360(3) 0.0192(7) Uani 1 d .
C2 C 0.5296(4) 0.1342(3) 0.1777(3) 0.0200(7) Uani 1 d .
C3 C 0.6607(4) 0.2120(3) 0.0210(3) 0.0182(7) Uani 1 d .
C4 C 0.3768(5) 0.0953(4) 0.1118(4) 0.0291(9) Uani 1 d .
H4A H 0.3821 0.0886 0.0333 0.045(9) Uiso 1 calc R
H4B H 0.3203 0.1538 0.1287 0.045(9) Uiso 1 calc R
H4C H 0.3293 0.0183 0.1310 0.045(9) Uiso 1 calc R
P1 P 0.81698(11) 0.22413(8) 0.22777(8) 0.01676(18) Uani 1 d .
C10 C 0.9508(2) 0.33759(19) 0.1812(2) 0.0191(7) Uiso 1 d G
C11 C 1.0947(3) 0.3303(2) 0.1823(2) 0.0271(9) Uiso 1 d G
C12 C 1.1961(2) 0.4267(2) 0.1609(3) 0.0346(10) Uiso 1 d G
C13 C 1.1536(3) 0.5305(2) 0.1383(3) 0.0355(10) Uiso 1 d G
C14 C 1.0097(3) 0.53777(19) 0.1371(3) 0.0324(10) Uiso 1 d G
C15 C 0.9082(2) 0.4413(2) 0.1586(2) 0.0263(8) Uiso 1 d G
H11 H 1.1238 0.2594 0.1978 0.041(3) Uiso 1 calc G
H12 H 1.2945 0.4218 0.1616 0.041(3) Uiso 1 d G
H13 H 1.2229 0.5964 0.1236 0.041(3) Uiso 1 d G
H14 H 0.9806 0.6087 0.1217 0.041(3) Uiso 1 d G
H15 H 0.8099 0.4463 0.1578 0.041(3) Uiso 1 d G
C20 C 0.8078(3) 0.2983(2) 0.36068(16) 0.0193(7) Uiso 1 d G
C21 C 0.6958(2) 0.3549(2) 0.37423(18) 0.0256(8) Uiso 1 d G
C22 C 0.6994(3) 0.4221(2) 0.4731(2) 0.0328(10) Uiso 1 d G
C23 C 0.8149(3) 0.4326(2) 0.55849(17) 0.0311(9) Uiso 1 d G
C24 C 0.9268(3) 0.3759(3) 0.54493(18) 0.0290(9) Uiso 1 d G
C25 C 0.9233(2) 0.3087(2) 0.4460(2) 0.0237(8) Uiso 1 d G
H21 H 0.6169 0.3478 0.3159 0.041(3) Uiso 1 calc G
H22 H 0.6228 0.4609 0.4824 0.041(3) Uiso 1 d G
H23 H 0.8173 0.4785 0.6261 0.041(3) Uiso 1 d G
H24 H 1.0058 0.3831 0.6033 0.041(3) Uiso 1 d G
H25 H 0.9998 0.2700 0.4368 0.041(3) Uiso 1 d G
C30 C 0.8859(3) 0.09205(19) 0.2448(2) 0.0196(7) Uiso 1 d G
C31 C 0.9441(3) 0.0441(2) 0.15969(17) 0.0288(9) Uiso 1 d G
C32 C 0.9961(3) -0.0580(2) 0.1700(2) 0.0333(10) Uiso 1 d G
C33 C 0.9900(3) -0.1122(2) 0.2654(2) 0.0320(9) Uiso 1 d G
C34 C 0.9318(3) -0.0643(2) 0.35055(18) 0.0318(9) Uiso 1 d G
C35 C 0.8798(3) 0.0378(2) 0.34025(18) 0.0244(8) Uiso 1 d G
H31 H 0.9482 0.0812 0.0945 0.041(3) Uiso 1 calc G
H32 H 1.0359 -0.0907 0.1118 0.041(3) Uiso 1 d G
H33 H 1.0256 -0.1820 0.2724 0.041(3) Uiso 1 d G
H34 H 0.9277 -0.1013 0.4158 0.041(3) Uiso 1 d G
H35 H 0.8401 0.0706 0.3984 0.041(3) Uiso 1 d G
C40 C 0.5409(3) 0.2499(2) -0.05208(19) 0.0209(7) Uiso 1 d G
C41 C 0.5171(3) 0.2136(2) -0.1642(2) 0.0279(9) Uiso 1 d G
C42 C 0.4169(3) 0.2553(3) -0.23440(16) 0.0333(10) Uiso 1 d G
C43 C 0.3406(3) 0.3334(3) -0.1925(2) 0.0355(10) Uiso 1 d G
C44 C 0.3645(3) 0.3697(2) -0.0804(2) 0.0341(10) Uiso 1 d G
C45 C 0.4646(3) 0.3279(2) -0.01018(16) 0.0267(9) Uiso 1 d G
H41 H 0.5692 0.1602 -0.1928 0.041(3) Uiso 1 calc G
H42 H 0.4006 0.2305 -0.3110 0.041(3) Uiso 1 d G
H43 H 0.2722 0.3619 -0.2405 0.041(3) Uiso 1 d G
H44 H 0.3123 0.4230 -0.0517 0.041(3) Uiso 1 d G
H45 H 0.4809 0.3527 0.0664 0.041(3) Uiso 1 d G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O1 Hg1 Br2 105.87(7) .
O1 Hg1 Br1 100.86(7) .
Br2 Hg1 Br1 151.064(18) .
O1 Hg1 Br1 87.67(7) 2_656
Br2 Hg1 Br1 101.080(15) 2_656
Br1 Hg1 Br1 90.761(13) 2_656
Hg1 Br1 Hg1 89.239(13) 2_656
C2 O1 Hg1 128.9(3) .
C2 C1 C3 127.6(3) .
C2 C1 P1 114.2(3) .
C3 C1 P1 115.9(3) .
O1 C2 C1 118.4(4) .
O1 C2 C4 118.0(4) .
C1 C2 C4 123.6(4) .
O2 C3 C1 121.2(3) .
O2 C3 C40 118.0(3) .
C1 C3 C40 120.6(3) .
C1 P1 C30 112.97(16) .
C1 P1 C20 112.61(15) .
C30 P1 C20 110.25(12) .
C1 P1 C10 109.49(16) .
C30 P1 C10 110.68(13) .
C20 P1 C10 100.12(13) .
C11 C10 C15 120.0 .
C11 C10 P1 122.79(15) .
C15 C10 P1 116.60(15) .
C10 C11 C12 120.0 .
C13 C12 C11 120.0 .
C14 C13 C12 120.0 .
C13 C14 C15 120.0 .
C14 C15 C10 120.0 .
C21 C20 C25 120.0 .
C21 C20 P1 120.92(14) .
C25 C20 P1 118.71(14) .
C22 C21 C20 120.0 .
C23 C22 C21 120.0 .
C22 C23 C24 120.0 .
C25 C24 C23 120.0 .
C24 C25 C20 120.0 .
C31 C30 C35 120.0 .
C31 C30 P1 118.77(14) .
C35 C30 P1 121.23(15) .
C30 C31 C32 120.0 .
C33 C32 C31 120.0 .
C34 C33 C32 120.0 .
C33 C34 C35 120.0 .
C34 C35 C30 120.0 .
C41 C40 C45 120.0 .
C41 C40 C3 118.7(2) .
C45 C40 C3 121.0(2) .
C42 C41 C40 120.0 .
C41 C42 C43 120.0 .
C42 C43 C44 120.0 .
C45 C44 C43 120.0 .
C44 C45 C40 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.397(3) .
Hg1 Br2 2.4420(5) .
Hg1 Br1 2.4693(5) .
Hg1 Br1 2.9997(5) 2_656
Br1 Hg1 2.9997(5) 2_656
O1 C2 1.270(5) .
O2 C3 1.239(5) .
C1 C2 1.411(5) .
C1 C3 1.468(5) .
C1 P1 1.770(4) .
C2 C4 1.520(6) .
C3 C40 1.516(4) .
P1 C30 1.811(2) .
P1 C20 1.817(2) .
P1 C10 1.826(2) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Hg1 Br1 Hg1 87.78(7) . 2_656
Br2 Hg1 Br1 Hg1 -114.91(3) . 2_656
Br1 Hg1 Br1 Hg1 0.0 2_656 2_656
Br2 Hg1 O1 C2 -54.5(3) . .
Br1 Hg1 O1 C2 114.3(3) . .
Br1 Hg1 O1 C2 -155.3(3) 2_656 .
Hg1 O1 C2 C1 149.9(3) . .
Hg1 O1 C2 C4 -32.2(5) . .
C3 C1 C2 O1 162.9(4) . .
P1 C1 C2 O1 0.8(5) . .
C3 C1 C2 C4 -14.8(6) . .
P1 C1 C2 C4 -176.9(3) . .
C2 C1 C3 O2 -136.3(4) . .
P1 C1 C3 O2 25.5(5) . .
C2 C1 C3 C40 48.0(5) . .
P1 C1 C3 C40 -150.2(3) . .
C2 C1 P1 C30 71.6(3) . .
C3 C1 P1 C30 -92.7(3) . .
C2 C1 P1 C20 -54.1(3) . .
C3 C1 P1 C20 141.6(3) . .
C2 C1 P1 C10 -164.6(3) . .
C3 C1 P1 C10 31.2(3) . .
C1 P1 C10 C11 -137.77(19) . .
C30 P1 C10 C11 -12.6(2) . .
C20 P1 C10 C11 103.70(17) . .
C1 P1 C10 C15 51.2(2) . .
C30 P1 C10 C15 176.34(15) . .
C20 P1 C10 C15 -67.36(17) . .
C15 C10 C11 C12 0.0 . .
P1 C10 C11 C12 -170.8(2) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C10 0.0 . .
C11 C10 C15 C14 0.0 . .
P1 C10 C15 C14 171.3(2) . .
C1 P1 C20 C21 -17.0(2) . .
C30 P1 C20 C21 -144.17(16) . .
C10 P1 C20 C21 99.20(17) . .
C1 P1 C20 C25 170.04(18) . .
C30 P1 C20 C25 42.87(19) . .
C10 P1 C20 C25 -73.76(17) . .
C25 C20 C21 C22 0.0 . .
P1 C20 C21 C22 -172.9(2) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C20 0.0 . .
C21 C20 C25 C24 0.0 . .
P1 C20 C25 C24 173.0(2) . .
C1 P1 C30 C31 73.1(2) . .
C20 P1 C30 C31 -159.88(16) . .
C10 P1 C30 C31 -50.04(19) . .
C1 P1 C30 C35 -106.1(2) . .
C20 P1 C30 C35 20.9(2) . .
C10 P1 C30 C35 130.76(17) . .
C35 C30 C31 C32 0.0 . .
P1 C30 C31 C32 -179.2(2) . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C30 0.0 . .
C31 C30 C35 C34 0.0 . .
P1 C30 C35 C34 179.2(2) . .
O2 C3 C40 C41 33.2(4) . .
C1 C3 C40 C41 -150.9(3) . .
O2 C3 C40 C45 -141.1(3) . .
C1 C3 C40 C45 34.8(4) . .
C45 C40 C41 C42 0.0 . .
C3 C40 C41 C42 -174.4(3) . .
C40 C41 C42 C43 0.0 . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C40 0.0 . .
C41 C40 C45 C44 0.0 . .
C3 C40 C45 C44 174.2(3) . .
