#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303960.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_4303960
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            'C22 H23 Hg2 P S2'
_chemical_formula_weight         783.67
_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                110.978(3)
_cell_angle_beta                 97.386(3)
_cell_angle_gamma                100.074(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7029(17)
_cell_length_b                   11.429(2)
_cell_length_c                   12.764(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.68
_cell_volume                     1141.6(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9744
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    13.690
_exptl_absorpt_correction_T_max  0.4395
_exptl_absorpt_correction_T_min  0.0652
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0357
_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)+(0.0279P)²+1.9117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3008
_reflns_number_total             4608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005925_08.cif
_cod_data_source_block           p167b
_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_database_code               4303960
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 0.97606(4) 0.17542(3) 0.56083(3) 0.05411(13) Uani 1 1 d . . .
Hg2 Hg 1.44051(5) 0.01122(3) 0.66388(3) 0.06200(14) Uani 1 1 d . . .
S1 S 0.9207(3) 0.0963(3) 0.7048(2) 0.0657(7) Uani 1 1 d . . .
S2 S 1.3541(3) 0.1286(2) 0.55737(19) 0.0536(6) Uani 1 1 d . . .
P1 P 1.2299(2) 0.33950(19) 0.74201(18) 0.0404(5) Uani 1 1 d . . .
C1 C 1.2342(9) 0.2380(7) 0.8234(6) 0.0418(19) Uani 1 1 d . . .
C2 C 1.1012(9) 0.1372(7) 0.8040(7) 0.0427(19) Uani 1 1 d . . .
C3 C 1.1100(11) 0.0625(8) 0.8689(8) 0.058(2) Uani 1 1 d . . .
H3 H 1.0234 -0.0050 0.8560 0.070 Uiso 1 1 calc R . .
C4 C 1.2435(11) 0.0849(8) 0.9524(8) 0.060(2) Uani 1 1 d . . .
H4 H 1.2444 0.0355 0.9965 0.072 Uiso 1 1 calc R . .
C5 C 1.3732(11) 0.1809(9) 0.9685(8) 0.059(2) Uani 1 1 d . . .
H5 H 1.4642 0.1958 1.0229 0.071 Uiso 1 1 calc R . .
C6 C 1.3702(10) 0.2558(8) 0.9046(7) 0.052(2) Uani 1 1 d . . .
H6 H 1.4604 0.3196 0.9156 0.062 Uiso 1 1 calc R . .
C7 C 1.4356(9) 0.3763(7) 0.7267(7) 0.0408(19) Uani 1 1 d . . .
C8 C 1.4851(9) 0.2814(7) 0.6431(7) 0.0430(19) Uani 1 1 d . . .
C9 C 1.6409(10) 0.3087(9) 0.6265(8) 0.060(2) Uani 1 1 d . . .
H9 H 1.6749 0.2461 0.5711 0.072 Uiso 1 1 calc R . .
C10 C 1.7448(10) 0.4263(10) 0.6904(9) 0.068(3) Uani 1 1 d . . .
H10 H 1.8481 0.4424 0.6783 0.082 Uiso 1 1 calc R . .
C11 C 1.6960(10) 0.5202(8) 0.7724(8) 0.057(2) Uani 1 1 d . . .
H11 H 1.7658 0.5999 0.8157 0.068 Uiso 1 1 calc R . .
C12 C 1.5434(9) 0.4948(8) 0.7896(7) 0.048(2) Uani 1 1 d . . .
H12 H 1.5109 0.5587 0.8448 0.057 Uiso 1 1 calc R . .
C13 C 1.2078(9) 0.4940(7) 0.8429(7) 0.0428(19) Uani 1 1 d . . .
C14 C 1.1855(9) 0.5845(8) 0.7977(8) 0.053(2) Uani 1 1 d . . .
H14 H 1.1860 0.5656 0.7206 0.064 Uiso 1 1 calc R . .
C15 C 1.1625(11) 0.7033(8) 0.8658(9) 0.062(3) Uani 1 1 d . . .
H15 H 1.1515 0.7649 0.8354 0.074 Uiso 1 1 calc R . .
C16 C 1.1562(11) 0.7281(9) 0.9780(10) 0.067(3) Uani 1 1 d . . .
H16 H 1.1405 0.8071 1.0242 0.081 Uiso 1 1 calc R . .
C17 C 1.1729(11) 0.6373(9) 1.0231(9) 0.067(3) Uani 1 1 d . . .
H17 H 1.1660 0.6544 1.0991 0.080 Uiso 1 1 calc R . .
C18 C 1.2002(9) 0.5195(8) 0.9555(7) 0.051(2) Uani 1 1 d . . .
H18 H 1.2132 0.4587 0.9864 0.061 Uiso 1 1 calc R . .
C19 C 0.9650(13) 0.2301(11) 0.4208(8) 0.076(3) Uani 1 1 d . . .
H19A H 0.9571 0.1548 0.3519 0.092 Uiso 1 1 calc R . .
H19B H 0.8687 0.2604 0.4119 0.092 Uiso 1 1 calc R . .
C20 C 1.0977(19) 0.3280(16) 0.4303(14) 0.164(7) Uani 1 1 d . . .
H20A H 1.0846 0.3475 0.3630 0.246 Uiso 1 1 calc R . .
H20B H 1.1937 0.2984 0.4375 0.246 Uiso 1 1 calc R . .
H20C H 1.1046 0.4042 0.4967 0.246 Uiso 1 1 calc R . .
C21 C 1.5155(16) -0.0901(12) 0.7615(10) 0.100(4) Uani 1 1 d . . .
H21A H 1.6149 -0.0377 0.8142 0.119 Uiso 1 1 calc R . .
H21B H 1.4370 -0.0998 0.8072 0.119 Uiso 1 1 calc R . .
C22 C 1.539(2) -0.2127(15) 0.7006(13) 0.164(8) Uani 1 1 d . . .
H22A H 1.5721 -0.2500 0.7534 0.246 Uiso 1 1 calc R . .
H22B H 1.6196 -0.2048 0.6572 0.246 Uiso 1 1 calc R . .
H22C H 1.4408 -0.2670 0.6493 0.246 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'
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
C19 Hg1 S1 166.2(3) . . ?
C19 Hg1 P1 111.6(3) . . ?
S1 Hg1 P1 80.27(7) . . ?
C21 Hg2 S2 178.7(3) . . ?
C2 S1 Hg1 107.2(3) . . ?
C8 S2 Hg2 98.0(3) . . ?
C1 P1 C7 103.0(4) . . ?
C1 P1 C13 105.2(4) . . ?
C7 P1 C13 103.2(3) . . ?
C1 P1 Hg1 97.9(2) . . ?
C7 P1 Hg1 123.9(3) . . ?
C13 P1 Hg1 120.4(2) . . ?
C6 C1 C2 118.6(8) . . ?
C6 C1 P1 121.1(6) . . ?
C2 C1 P1 120.3(6) . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 S1 115.9(6) . . ?
C1 C2 S1 126.0(6) . . ?
C4 C3 C2 122.5(8) . . ?
C5 C4 C3 118.8(9) . . ?
C4 C5 C6 120.4(9) . . ?
C5 C6 C1 121.4(8) . . ?
C12 C7 C8 118.6(7) . . ?
C12 C7 P1 123.9(6) . . ?
C8 C7 P1 117.5(6) . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 S2 119.8(6) . . ?
C7 C8 S2 121.5(6) . . ?
C10 C9 C8 121.3(8) . . ?
C9 C10 C11 120.0(8) . . ?
C12 C11 C10 119.3(8) . . ?
C11 C12 C7 122.0(8) . . ?
C18 C13 C14 119.5(8) . . ?
C18 C13 P1 124.0(7) . . ?
C14 C13 P1 116.2(7) . . ?
C13 C14 C15 121.0(9) . . ?
C16 C15 C14 119.0(9) . . ?
C15 C16 C17 120.6(9) . . ?
C16 C17 C18 120.3(9) . . ?
C13 C18 C17 119.5(9) . . ?
C20 C19 Hg1 114.3(8) . . ?
C22 C21 Hg2 116.7(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 C19 2.091(10) . ?
Hg1 S1 2.386(3) . ?
Hg1 P1 2.807(2) . ?
Hg2 C21 2.100(11) . ?
Hg2 S2 2.368(2) . ?
S1 C2 1.760(8) . ?
S2 C8 1.778(8) . ?
P1 C1 1.815(8) . ?
P1 C7 1.818(8) . ?
P1 C13 1.835(8) . ?
C1 C6 1.402(11) . ?
C1 C2 1.408(10) . ?
C2 C3 1.391(11) . ?
C3 C4 1.390(12) . ?
C4 C5 1.366(12) . ?
C5 C6 1.379(12) . ?
C7 C12 1.394(10) . ?
C7 C8 1.399(10) . ?
C8 C9 1.397(11) . ?
C9 C10 1.375(12) . ?
C10 C11 1.377(12) . ?
C11 C12 1.372(11) . ?
C13 C18 1.373(11) . ?
C13 C14 1.381(11) . ?
C14 C15 1.391(12) . ?
C15 C16 1.367(13) . ?
C16 C17 1.374(13) . ?
C17 C18 1.395(12) . ?
C19 C20 1.419(16) . ?
C21 C22 1.402(16) . ?
