#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/39/4303959.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_4303959
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            'C24 H31 Hg O2 P S Si'
_chemical_formula_weight         643.20
_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-97
_cell_angle_alpha                99.942(3)
_cell_angle_beta                 101.184(3)
_cell_angle_gamma                91.568(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0294(18)
_cell_length_b                   11.224(2)
_cell_length_c                   12.005(2)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.69
_cell_volume                     1303.2(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14986
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    6.110
_exptl_absorpt_correction_T_max  0.6965
_exptl_absorpt_correction_T_min  0.1582
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4394
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005925_07.cif
_cod_data_source_block           p166
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1303.3(4)
_cod_database_code               4303959
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.612736(17) 0.924055(16) 0.864902(14) 0.06029(8) Uani 1 1 d . . .
S1 S 0.37951(11) 0.92296(10) 0.87784(8) 0.0527(2) Uani 1 1 d . . .
P1 P 0.39688(10) 1.13069(9) 0.71847(9) 0.0449(2) Uani 1 1 d . . .
Si1 Si 0.19368(12) 0.66914(11) 0.77512(10) 0.0538(3) Uani 1 1 d . . .
O1 O 0.5432(3) 1.1179(3) 0.7639(3) 0.0585(7) Uani 1 1 d . . .
C1 C 0.2864(4) 0.9021(3) 0.7331(3) 0.0415(8) Uani 1 1 d . . .
C2 C 0.2941(4) 0.9900(3) 0.6635(3) 0.0441(8) Uani 1 1 d . . .
C3 C 0.2164(5) 0.9697(4) 0.5519(4) 0.0561(10) Uani 1 1 d . . .
H3 H 0.2220 1.0266 0.5049 0.067 Uiso 1 1 calc R . .
C4 C 0.1318(5) 0.8674(4) 0.5100(4) 0.0673(13) Uani 1 1 d . . .
H4 H 0.0796 0.8559 0.4355 0.081 Uiso 1 1 calc R . .
C5 C 0.1241(5) 0.7824(4) 0.5776(4) 0.0576(11) Uani 1 1 d . . .
H5 H 0.0665 0.7132 0.5476 0.069 Uiso 1 1 calc R . .
C6 C 0.2008(4) 0.7957(3) 0.6916(3) 0.0458(8) Uani 1 1 d . . .
C7 C 0.1478(6) 0.7180(5) 0.9189(5) 0.0900(17) Uani 1 1 d . . .
H7A H 0.1457 0.6495 0.9568 0.135 Uiso 1 1 calc R . .
H7B H 0.0598 0.7508 0.9085 0.135 Uiso 1 1 calc R . .
H7C H 0.2144 0.7788 0.9653 0.135 Uiso 1 1 calc R . .
C8 C 0.0584(6) 0.5526(5) 0.6892(5) 0.0829(16) Uani 1 1 d . . .
H8A H 0.0785 0.5251 0.6143 0.124 Uiso 1 1 calc R . .
H8B H -0.0284 0.5877 0.6807 0.124 Uiso 1 1 calc R . .
H8C H 0.0558 0.4852 0.7284 0.124 Uiso 1 1 calc R . .
C9 C 0.3600(5) 0.5981(4) 0.7883(4) 0.0676(12) Uani 1 1 d . . .
H9A H 0.3805 0.5748 0.7130 0.101 Uiso 1 1 calc R . .
H9B H 0.3551 0.5278 0.8232 0.101 Uiso 1 1 calc R . .
H9C H 0.4301 0.6552 0.8355 0.101 Uiso 1 1 calc R . .
C10 C 0.3109(4) 1.2172(3) 0.8214(3) 0.0462(9) Uani 1 1 d . . .
C11 C 0.3872(5) 1.2978(4) 0.9135(4) 0.0570(10) Uani 1 1 d . . .
H11 H 0.4818 1.3029 0.9250 0.068 Uiso 1 1 calc R . .
C12 C 0.3216(6) 1.3706(4) 0.9884(4) 0.0684(12) Uani 1 1 d . . .
H12 H 0.3721 1.4256 1.0500 0.082 Uiso 1 1 calc R . .
C13 C 0.1826(6) 1.3620(5) 0.9722(4) 0.0689(13) Uani 1 1 d . . .
H13 H 0.1394 1.4122 1.0222 0.083 Uiso 1 1 calc R . .
C14 C 0.1066(5) 1.2805(5) 0.8834(4) 0.0683(12) Uani 1 1 d . . .
H14 H 0.0123 1.2739 0.8741 0.082 Uiso 1 1 calc R . .
C15 C 0.1703(5) 1.2084(4) 0.8082(4) 0.0604(11) Uani 1 1 d . . .
H15 H 0.1186 1.1529 0.7476 0.073 Uiso 1 1 calc R . .
C16 C 0.3822(4) 1.2114(3) 0.5986(3) 0.0482(9) Uani 1 1 d . . .
C17 C 0.2927(5) 1.2989(4) 0.5793(4) 0.0630(11) Uani 1 1 d . . .
H17 H 0.2294 1.3159 0.6263 0.076 Uiso 1 1 calc R . .
C18 C 0.2954(6) 1.3627(5) 0.4905(5) 0.0787(15) Uani 1 1 d . . .
H18 H 0.2343 1.4223 0.4784 0.094 Uiso 1 1 calc R . .
C19 C 0.3874(6) 1.3381(5) 0.4207(4) 0.0777(15) Uani 1 1 d . . .
H19 H 0.3894 1.3812 0.3614 0.093 Uiso 1 1 calc R . .
C20 C 0.4765(6) 1.2499(5) 0.4382(4) 0.0769(14) Uani 1 1 d . . .
H20 H 0.5388 1.2328 0.3903 0.092 Uiso 1 1 calc R . .
C21 C 0.4747(5) 1.1864(4) 0.5261(4) 0.0621(11) Uani 1 1 d . . .
H21 H 0.5355 1.1265 0.5372 0.075 Uiso 1 1 calc R . .
C22 C 0.8181(6) 0.9132(8) 0.8611(6) 0.110(2) Uani 1 1 d . . .
H22A H 0.8700 0.9551 0.9350 0.132 Uiso 1 1 calc R . .
H22B H 0.8385 0.8286 0.8541 0.132 Uiso 1 1 calc R . .
C23 C 0.8660(9) 0.9610(9) 0.7722(9) 0.146(4) Uani 1 1 d . . .
H23A H 0.9620 0.9514 0.7797 0.219 Uiso 1 1 calc R . .
H23B H 0.8494 1.0455 0.7789 0.219 Uiso 1 1 calc R . .
H23C H 0.8189 0.9183 0.6981 0.219 Uiso 1 1 calc R . .
O1S O 0.7568(7) 1.2884(9) 0.7798(8) 0.230(5) Uani 1 1 d . . .
H1S H 0.7112 1.2282 0.7414 0.346 Uiso 1 1 calc R . .
C1S C 0.7246(10) 1.3792(7) 0.7345(9) 0.139(3) Uani 1 1 d . . .
H1S1 H 0.6408 1.4068 0.7538 0.208 Uiso 1 1 calc R . .
H1S2 H 0.7133 1.3572 0.6522 0.208 Uiso 1 1 calc R . .
H1S3 H 0.7952 1.4427 0.7630 0.208 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'
O O 0.0106 0.0060 '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'
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
C22 Hg1 S1 175.2(2) . . ?
C1 S1 Hg1 105.74(13) . . ?
O1 P1 C10 114.13(18) . . ?
O1 P1 C2 115.56(17) . . ?
C10 P1 C2 105.74(18) . . ?
O1 P1 C16 108.72(18) . . ?
C10 P1 C16 105.99(18) . . ?
C2 P1 C16 106.00(18) . . ?
C9 Si1 C7 111.8(3) . . ?
C9 Si1 C8 108.1(2) . . ?
C7 Si1 C8 107.0(3) . . ?
C9 Si1 C6 108.2(2) . . ?
C7 Si1 C6 113.6(2) . . ?
C8 Si1 C6 108.0(2) . . ?
C6 C1 C2 121.0(3) . . ?
C6 C1 S1 117.4(3) . . ?
C2 C1 S1 121.5(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 P1 119.8(3) . . ?
C1 C2 P1 121.4(3) . . ?
C4 C3 C2 121.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 122.4(4) . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 Si1 123.6(3) . . ?
C5 C6 Si1 119.6(3) . . ?
C11 C10 C15 119.2(4) . . ?
C11 C10 P1 119.0(3) . . ?
C15 C10 P1 121.8(3) . . ?
C10 C11 C12 119.4(4) . . ?
C13 C12 C11 120.2(4) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C15 119.5(5) . . ?
C14 C15 C10 120.7(4) . . ?
C17 C16 C21 118.6(4) . . ?
C17 C16 P1 124.5(3) . . ?
C21 C16 P1 116.8(3) . . ?
C16 C17 C18 120.7(4) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C20 119.9(4) . . ?
C19 C20 C21 120.4(4) . . ?
C20 C21 C16 120.4(4) . . ?
C23 C22 Hg1 117.2(5) . . ?
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 C22 2.076(6) . ?
Hg1 S1 2.3739(12) . ?
S1 C1 1.779(4) . ?
P1 O1 1.483(3) . ?
P1 C10 1.805(4) . ?
P1 C2 1.810(4) . ?
P1 C16 1.813(4) . ?
Si1 C9 1.859(5) . ?
Si1 C7 1.867(5) . ?
Si1 C8 1.874(5) . ?
Si1 C6 1.883(4) . ?
C1 C6 1.408(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.365(7) . ?
C5 C6 1.415(5) . ?
C10 C11 1.384(5) . ?
C10 C15 1.388(6) . ?
C11 C12 1.384(6) . ?
C12 C13 1.367(7) . ?
C13 C14 1.365(7) . ?
C14 C15 1.370(6) . ?
C16 C17 1.368(6) . ?
C16 C21 1.393(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.365(7) . ?
C19 C20 1.368(7) . ?
C20 C21 1.374(7) . ?
C22 C23 1.429(10) . ?
O1S C1S 1.256(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S O1 0.82 2.15 2.789(6) 134.8 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660763
