#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/39/4303961.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_4303961
loop_
_publ_author_name
'P. Fernández'
'A. Sousa-Pedrares'
'J. Romero'
'J. A. García-Vázquez'
'A. Sousa'
'P. Pérez-Lourido'
_publ_section_title
;
Zinc(II), Cadmium(II), Mercury(II), and Ethylmercury(II) Complexes of
Phosphinothiol Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2121
_journal_page_last               2132
_journal_paper_doi               10.1021/ic7005925
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H39 Hg2 O P S2 Si2'
_chemical_formula_weight         944.04
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.260(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.472(3)
_cell_length_b                   19.760(5)
_cell_length_c                   14.774(4)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.54
_cell_volume                     3393.2(15)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20666
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    9.298
_exptl_absorpt_correction_T_max  0.0463
_exptl_absorpt_correction_T_min  0.0197
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         4.727
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4328
_reflns_number_total             6923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005925_09.cif
_cod_data_source_block           p169b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3393.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.30030(3) 0.262439(17) 0.94285(2) 0.05349(12) Uani 1 1 d . . .
Hg2 Hg 0.53230(3) 0.102068(19) 1.07595(3) 0.06247(13) Uani 1 1 d . . .
S1 S 0.22682(18) 0.23830(12) 1.06797(14) 0.0550(5) Uani 1 1 d . . .
S2 S 0.45531(17) -0.00350(10) 1.09662(15) 0.0523(5) Uani 1 1 d . . .
P1 P 0.22317(16) 0.08734(10) 0.97608(13) 0.0395(4) Uani 1 1 d . . .
Si1 Si -0.0127(2) 0.32077(13) 1.0365(2) 0.0720(8) Uani 1 1 d . . .
Si2 Si 0.5003(2) -0.05956(13) 1.31470(17) 0.0627(7) Uani 1 1 d . . .
O1 O 0.3144(4) 0.1237(3) 0.9530(3) 0.0446(12) Uani 1 1 d . . .
C1 C 0.0938(6) 0.2022(4) 0.9888(5) 0.0411(17) Uani 1 1 d . . .
C2 C 0.0914(6) 0.1379(4) 0.9472(5) 0.0386(16) Uani 1 1 d . . .
C3 C -0.0133(6) 0.1120(4) 0.8846(5) 0.0470(19) Uani 1 1 d . . .
H3 H -0.0159 0.0701 0.8554 0.056 Uiso 1 1 calc R . .
C4 C -0.1126(7) 0.1485(4) 0.8664(6) 0.054(2) Uani 1 1 d . . .
H4 H -0.1825 0.1312 0.8249 0.065 Uiso 1 1 calc R . .
C5 C -0.1092(7) 0.2102(4) 0.9089(6) 0.054(2) Uani 1 1 d . . .
H5 H -0.1777 0.2339 0.8953 0.065 Uiso 1 1 calc R . .
C6 C -0.0084(7) 0.2391(4) 0.9715(5) 0.0498(19) Uani 1 1 d . . .
C7 C -0.1672(10) 0.3478(6) 0.9941(9) 0.115(4) Uani 1 1 d . . .
H7A H -0.1952 0.3553 0.9252 0.173 Uiso 1 1 calc R . .
H7B H -0.1734 0.3889 1.0264 0.173 Uiso 1 1 calc R . .
H7C H -0.2121 0.3130 1.0088 0.173 Uiso 1 1 calc R . .
C8 C 0.0358(11) 0.3051(6) 1.1679(7) 0.115(4) Uani 1 1 d . . .
H8A H -0.0089 0.2692 1.1802 0.173 Uiso 1 1 calc R . .
H8B H 0.0261 0.3455 1.2002 0.173 Uiso 1 1 calc R . .
H8C H 0.1156 0.2925 1.1918 0.173 Uiso 1 1 calc R . .
C9 C 0.0695(10) 0.3897(5) 1.0072(9) 0.108(4) Uani 1 1 d . . .
H9A H 0.0421 0.3962 0.9382 0.163 Uiso 1 1 calc R . .
H9B H 0.1496 0.3780 1.0303 0.163 Uiso 1 1 calc R . .
H9C H 0.0594 0.4308 1.0380 0.163 Uiso 1 1 calc R . .
C10 C 0.3511(6) 0.0184(3) 1.1487(5) 0.0387(16) Uani 1 1 d . . .
C11 C 0.2548(6) 0.0574(3) 1.1000(5) 0.0370(16) Uani 1 1 d . . .
C12 C 0.1756(6) 0.0698(4) 1.1438(5) 0.0491(19) Uani 1 1 d . . .
H12 H 0.1122 0.0970 1.1122 0.059 Uiso 1 1 calc R . .
C13 C 0.1885(7) 0.0427(4) 1.2338(5) 0.053(2) Uani 1 1 d . . .
H13 H 0.1338 0.0507 1.2616 0.064 Uiso 1 1 calc R . .
C14 C 0.2830(6) 0.0039(4) 1.2807(5) 0.0486(19) Uani 1 1 d . . .
H14 H 0.2914 -0.0142 1.3410 0.058 Uiso 1 1 calc R . .
C15 C 0.3684(6) -0.0097(3) 1.2417(5) 0.0409(17) Uani 1 1 d . . .
C16 C 0.4782(9) -0.0912(5) 1.4256(6) 0.090(3) Uani 1 1 d . . .
H16A H 0.5442 -0.1168 1.4645 0.135 Uiso 1 1 calc R . .
H16B H 0.4112 -0.1196 1.4069 0.135 Uiso 1 1 calc R . .
H16C H 0.4677 -0.0536 1.4626 0.135 Uiso 1 1 calc R . .
C17 C 0.6263(7) -0.0015(6) 1.3531(7) 0.093(3) Uani 1 1 d . . .
H17A H 0.6942 -0.0262 1.3908 0.140 Uiso 1 1 calc R . .
H17B H 0.6135 0.0345 1.3916 0.140 Uiso 1 1 calc R . .
H17C H 0.6364 0.0171 1.2967 0.140 Uiso 1 1 calc R . .
C18 C 0.5257(11) -0.1350(5) 1.2501(8) 0.114(4) Uani 1 1 d . . .
H18A H 0.5936 -0.1581 1.2911 0.172 Uiso 1 1 calc R . .
H18B H 0.5358 -0.1209 1.1915 0.172 Uiso 1 1 calc R . .
H18C H 0.4608 -0.1649 1.2342 0.172 Uiso 1 1 calc R . .
C19 C 0.1812(6) 0.0115(4) 0.9031(5) 0.0415(17) Uani 1 1 d . . .
C20 C 0.1849(7) 0.0130(4) 0.8096(6) 0.059(2) Uani 1 1 d . . .
H20 H 0.2112 0.0515 0.7880 0.070 Uiso 1 1 calc R . .
C21 C 0.1493(8) -0.0426(5) 0.7493(7) 0.074(3) Uani 1 1 d . . .
H21 H 0.1504 -0.0411 0.6867 0.089 Uiso 1 1 calc R . .
C22 C 0.1125(7) -0.0999(4) 0.7815(7) 0.063(2) Uani 1 1 d . . .
H22 H 0.0901 -0.1374 0.7410 0.076 Uiso 1 1 calc R . .
C23 C 0.1085(6) -0.1021(4) 0.8730(7) 0.061(2) Uani 1 1 d . . .
H23 H 0.0822 -0.1408 0.8942 0.073 Uiso 1 1 calc R . .
C24 C 0.1439(6) -0.0464(4) 0.9338(5) 0.0468(18) Uani 1 1 d . . .
H24 H 0.1424 -0.0484 0.9962 0.056 Uiso 1 1 calc R . .
C25 C 0.3481(12) 0.2880(6) 0.8242(7) 0.100(4) Uani 1 1 d . . .
H25A H 0.3507 0.2461 0.7908 0.120 Uiso 1 1 calc R . .
H25B H 0.2856 0.3146 0.7800 0.120 Uiso 1 1 calc R . .
C26 C 0.4508(10) 0.3232(6) 0.8364(8) 0.104(4) Uani 1 1 d . . .
H26A H 0.4567 0.3306 0.7741 0.156 Uiso 1 1 calc R . .
H26B H 0.5154 0.2970 0.8764 0.156 Uiso 1 1 calc R . .
H26C H 0.4502 0.3660 0.8670 0.156 Uiso 1 1 calc R . .
C27 C 0.6097(9) 0.1932(5) 1.0678(9) 0.097(4) Uani 1 1 d . . .
H27A H 0.6686 0.1850 1.0407 0.117 Uiso 1 1 calc R . .
H27B H 0.5524 0.2227 1.0232 0.117 Uiso 1 1 calc R . .
C28 C 0.6631(14) 0.2293(7) 1.1623(13) 0.160(6) Uani 1 1 d . . .
H28A H 0.6973 0.2707 1.1521 0.240 Uiso 1 1 calc R . .
H28B H 0.7213 0.2011 1.2067 0.240 Uiso 1 1 calc R . .
H28C H 0.6051 0.2392 1.1889 0.240 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Hg1 S1 174.0(4) . . ?
C27 Hg2 S2 175.7(3) . . ?
C1 S1 Hg1 95.6(2) . . ?
C10 S2 Hg2 103.6(2) . . ?
O1 P1 C19 110.1(3) . . ?
O1 P1 C11 118.8(3) . . ?
C19 P1 C11 103.9(3) . . ?
O1 P1 C2 112.3(3) . . ?
C19 P1 C2 105.7(3) . . ?
C11 P1 C2 105.0(3) . . ?
C8 Si1 C9 111.9(6) . . ?
C8 Si1 C7 107.8(6) . . ?
C9 Si1 C7 107.6(5) . . ?
C8 Si1 C6 109.5(5) . . ?
C9 Si1 C6 113.0(5) . . ?
C7 Si1 C6 106.8(4) . . ?
C18 Si2 C17 111.6(6) . . ?
C18 Si2 C16 106.8(5) . . ?
C17 Si2 C16 108.5(5) . . ?
C18 Si2 C15 113.7(4) . . ?
C17 Si2 C15 108.5(4) . . ?
C16 Si2 C15 107.5(4) . . ?
C2 C1 C6 120.9(7) . . ?
C2 C1 S1 120.8(5) . . ?
C6 C1 S1 118.3(6) . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 P1 119.9(6) . . ?
C1 C2 P1 121.0(5) . . ?
C4 C3 C2 119.9(7) . . ?
C5 C4 C3 120.2(7) . . ?
C4 C5 C6 123.1(8) . . ?
C5 C6 C1 116.7(7) . . ?
C5 C6 Si1 120.4(6) . . ?
C1 C6 Si1 122.7(6) . . ?
C11 C10 C15 121.1(6) . . ?
C11 C10 S2 122.6(5) . . ?
C15 C10 S2 116.2(5) . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 P1 118.7(5) . . ?
C10 C11 P1 122.1(5) . . ?
C11 C12 C13 121.6(7) . . ?
C14 C13 C12 118.9(7) . . ?
C13 C14 C15 122.8(7) . . ?
C14 C15 C10 116.6(6) . . ?
C14 C15 Si2 119.9(5) . . ?
C10 C15 Si2 123.4(5) . . ?
C24 C19 C20 118.7(7) . . ?
C24 C19 P1 123.6(6) . . ?
C20 C19 P1 117.7(6) . . ?
C21 C20 C19 120.1(8) . . ?
C22 C21 C20 120.2(9) . . ?
C21 C22 C23 120.4(8) . . ?
C22 C23 C24 119.7(8) . . ?
C19 C24 C23 120.9(7) . . ?
C26 C25 Hg1 121.9(8) . . ?
C28 C27 Hg2 114.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C25 2.108(10) . ?
Hg1 S1 2.390(2) . ?
Hg2 C27 2.067(10) . ?
Hg2 S2 2.362(2) . ?
S1 C1 1.795(7) . ?
S2 C10 1.787(7) . ?
P1 O1 1.486(5) . ?
P1 C19 1.809(7) . ?
P1 C11 1.825(7) . ?
P1 C2 1.837(7) . ?
Si1 C8 1.837(11) . ?
Si1 C9 1.848(11) . ?
Si1 C7 1.875(11) . ?
Si1 C6 1.887(8) . ?
Si2 C18 1.858(10) . ?
Si2 C17 1.860(10) . ?
Si2 C16 1.866(9) . ?
Si2 C15 1.886(7) . ?
C1 C2 1.407(10) . ?
C1 C6 1.409(10) . ?
C2 C3 1.395(9) . ?
C3 C4 1.373(10) . ?
C4 C5 1.364(11) . ?
C5 C6 1.385(10) . ?
C10 C11 1.388(9) . ?
C10 C15 1.425(9) . ?
C11 C12 1.385(9) . ?
C12 C13 1.387(10) . ?
C13 C14 1.365(10) . ?
C14 C15 1.408(10) . ?
C19 C24 1.373(10) . ?
C19 C20 1.399(10) . ?
C20 C21 1.383(11) . ?
C21 C22 1.369(12) . ?
C22 C23 1.371(12) . ?
C23 C24 1.388(11) . ?
C25 C26 1.411(14) . ?
C27 C28 1.491(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660764
