#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009915
loop_
_publ_author_name
'Kivekäs, R.'
'Sillanpää, R.'
'Escriche, L.'
'Almajano, M.-P.'
'Texidor, F.'
'Casabó, J.'
_publ_section_title
;(Nitrato-κO)(triphenylphosphine-κP){3,6,9-trithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene-κ³S^3,6,9^}mercury(II)
 nitrate hydrate hemiethanol solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1249
_journal_page_last               1252
_journal_paper_doi               10.1107/S0108270194000466
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H36 Hg N2 O8 P S3'
_chemical_formula_weight         884.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Xtal3.0 (Hall & Stewart, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 122.60(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   30.198(8)
_cell_length_b                   15.642(5)
_cell_length_c                   18.147(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      12.8
_cell_volume                     7221(4)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12563
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '-36%, linear correction applied'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.3
_refine_diff_density_min         -1.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3587
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          3587
_reflns_number_total             6365
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ab1115.cif
_cod_data_source_block           ab1115_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31 H36 Hg1 N2 O8 P1 S3'
_cod_database_code               2009915
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg 0.58058(2) 0.32684(3) 0.65893(3) 0.0538(3)
S(1) 0.60600(10) 0.3099(2) 0.5390(2) 0.061(2)
S(2) 0.49870(10) 0.3962(2) 0.5367(2) 0.060(2)
S(3) 0.51300(10) 0.1854(2) 0.6053(2) 0.072(2)
P 0.64750(10) 0.2995(2) 0.8101(2) 0.046(2)
C(1) 0.6098(6) 0.1360(9) 0.5529(8) 0.080(9)
C(2) 0.5879(6) 0.0892(8) 0.5902(9) 0.080(10)
C(3) 0.6205(7) 0.0312(9) 0.6570(10) 0.120(10)
C(4) 0.6708(8) 0.0200(10) 0.6830(10) 0.160(10)
C(5) 0.6892(7) 0.0620(10) 0.6440(10) 0.130(10)
C(6) 0.6620(6) 0.1210(10) 0.5800(10) 0.100(10)
C(7) 0.5815(5) .2070(8) 0.4865(8) 0.074(9)
C(8) 0.5570(5) 0.3848(9) 0.4614(8) 0.071(8)
C(9) 0.5030(5) 0.3750(9) 0.4427(7) 0.066(7)
C(10) 0.4479(5) 0.3260(10) 0.5251(8) 0.082(8)
C(11) 0.4537(5) 0.2300(10) 0.5132(8) 0.091(9)
C(12) 0.5306(7) 0.0965(8) 0.5570(10) 0.100(10)
C(13) 0.6511(4) 0.3744(7) 0.8875(7) 0.047(7)
C(14) 0.6396(5) 0.4584(8) 0.8640(8) 0.073(9)
C(15) 0.6500(6) 0.5191(8) 0.9283(9) 0.080(10)
C(16) 0.6719(5) 0.4939(8) 1.0146(8) 0.070(9)
C(17) 0.6822(5) 0.4097(7) 1.0377(8) 0.061(8)
C(18) 0.6715(5) 0.3502(7) 0.9734(7) 0.054(7)
C(19) 0.6387(4) 0.1937(7) 0.8410(7) 0.047(6)
C(20) 0.5911(5) 0.1752(7) 0.8294(7) 0.056(7)
C(21) 0.5820(5) 0.0929(9) 0.8479(8) 0.071(9)
C(22) 0.6210(5) 0.0323(8) 0.8799(8) 0.076(9)
C(23) 0.6691(5) 0.0520(8) 0.8936(9) 0.076(9)
C(24) 0.6774(5) 0.1323(8) 0.8738(8) 0.061(7)
C(25) 0.7115(4) 0.3003(7) 0.8224(7) 0.045(6)
C(26) 0.7534(4) 0.3482(7) 0.8865(7) 0.050(7)
C(27) 0.8006(4) 0.3469(7) 0.8927(8) 0.059(7)
C(28) 0.8066(5) 0.2982(8) 0.8368(9) 0.069(8)
C(29) 0.7657(5) 0.2491(9) 0.7744(9) 0.074(9)
C(30) 0.7180(5) 0.2512(8) 0.7655(8) 0.063(8)
O(31) 0.6023(4) 0.5016(7) 0.6393(7) 0.121(4)
O(32) 0.6808(5) 0.4759(8) 0.7096(8) 0.160(5)
O(33) 0.6520(5) 0.6005(9) 0.7087(9) 0.166(5)
N(34) 0.6484(5) 0.5293(8) 0.6908(8) 0.111(5)
O(35) 0.5000 0.3320(10) 0.7500 0.119(5)
O(36) 0.5087(4) 0.4510(7) 0.7035(7) 0.123(4)
N(37) 0.5000 0.4080(10) 0.7500 0.093(6)
O(38) 0.5546(7) -0.1560(10) 0.6730(10) 0.067(5)
O(39) 0.5000(7) -0.0610(10) 0.6610(10) 0.128(8)
O(40) 0.5354(8) -0.1470(10) 0.7710(10) 0.180(10)
N(41) 0.5300(4) -0.1213(7) 0.7017(7) 0.067(6)
O(42w) 0.5188(7) 0.6360(10) 0.7550(10) 0.093(7)
O(43w) 0.5962(8) 0.6970(10) 0.7740(10) 0.112(7)
C(44) 0.789(2) 0.321(2) 0.592(3) 0.15(2)
C(45) 0.790(2) 0.252(4) 0.561(3) 0.23(2)
C(46) 0.747(2) 0.209(2) 0.476(3) 0.15(2)
H(3) .6067 -.0012 .6840 .080
H(4) .6926 -.0184 .7294 .080
H(5) .7245 .0506 .6607 .080
H(6) .6778 .1512 .5551 .080
H(7A) .5874 .2010 .4404 .080
H(7B) .5448 .2037 .4633 .080
H(8A) .5688 .4408 .4837 .080
H(8B) .5551 .3786 .4077 .080
H(9A) .4805 .4137 .3974 .080
H(9B) .4917 .3181 .4237 .080
H(10A) .4467 .3323 .5760 .080
H(10B) .4155 .3447 .4754 .080
H(11A) .4243 .2004 .5067 .080
H(11B) .4545 .2223 .4620 .080
H(12A) .5198 .0443 .5689 .080
H(12B) .5122 .1052 .4955 .080
H(14) .6247 .4754 .8050 .080
H(15) .6421 .5777 .9129 .080
H(16) .6798 .5358 1.0581 .080
H(17) .6963 .3924 1.0964 .080
H(18) .6782 .2915 .9887 .080
H(20) .5646 .2177 .8090 .080
H(21) .5486 .0787 .8384 .080
H(22) .6146 -.0236 .8926 .080
H(23) .6963 .0104 .9167 .080
H(24) .7106 .1460 .8828 .080
H(26) .7492 .3817 .9260 .080
H(27) .8291 .3801 .9362 .080
H(28) .8393 .2981 .8408 .080
H(29) .7709 .2134 .7373 .080
H(30) .6894 .2191 .7204 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Hg S(2) 84.40(10) yes
S(1) Hg S(3) 96.60(10) yes
S(1) Hg P 118.30(10) yes
S(1) Hg O(31) 79.0(3) yes
S(2) Hg S(3) 81.30(10) yes
S(2) Hg P 154.70(10) yes
S(2) Hg O(31) 70.2(2) yes
S(3) Hg P 105.20(10) yes
S(3) Hg O(31) 151.4(2) yes
P Hg O(31) 101.6(2) yes
Hg S(1) C(7) 107.4(6) yes
Hg P C(25) 108.8(4) yes
C(13) P C(19) 108.2(6) yes
C(13) P C(25) 106.7(6) yes
C(19) P C(25) 106.9(6) yes
C(2) C(1) C(6) 119.0(10) yes
C(2) C(1) C(7) 124.0(10) yes
C(6) C(1) C(7) 117(2) yes
C(1) C(2) C(3) 118(2) yes
C(1) C(2) C(12) 121.0(10) yes
C(3) C(2) C(12) 121(2) yes
C(2) C(3) C(4) 122(2) yes
Hg S(1) C(8) 95.5(6) yes
C(7) S(1) C(8) 103.5(5) yes
Hg S(2) C(9) 102.5(4) yes
Hg S(2) C(10) 102.2(4) yes
C(9) S(2) C(10) 105.5(7) yes
Hg S(3) C(11) 101.0(5) yes
Hg S(3) C(12) 114.2(6) yes
C(11) S(3) C(12) 104.1(7) yes
Hg P C(13) 115.9(3) yes
Hg P C(19) 109.9(3) yes
C(3) C(4) C(5) 119(2) yes
C(4) C(5) C(6) 125(2) yes
C(1) C(6) C(5) 118(2) yes
S(1) C(7) C(1) 109.7(8) yes
S(1) C(8) C(9) 117.0(10) yes
S(2) C(9) C(8) 113.2(8) yes
S(2) C(10) C(11) 117.0(10) yes
S(3) C(11) C(10) 112.1(8) yes
S(3) C(12) C(2) 115.3(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg S(1) 2.683(5) yes
Hg S(2) 2.511(3) yes
Hg S(3) 2.806(4) yes
Hg P 2.412(3) yes
Hg O(31) 2.880(10) yes
S(1) C(7) 1.810(10) yes
S(1) C(8) 1.820(10) yes
S(2) C(9) 1.81(2) yes
S(2) C(10) 1.80(2) yes
S(3) C(11) 1.810(10) yes
S(3) C(12) 1.87(2) yes
P C(13) 1.790(10) yes
P C(13) 1.810(10) yes
P C(25) 1.820(10) yes
C(1) C(2) 1.38(3) yes
C(1) C(6) 1.39(2) yes
C(1) C(7) 1.52(2) yes
C(2) C(3) 1.40(2) yes
C(2) C(12) 1.50(3) yes
C(3) C(4) 1.33(3) yes
C(4) C(5) 1.29(3) yes
C(5) C(6) 1.35(2) yes
C(8) C(9) 1.48(2) yes
C(10) C(11) 1.54(2) yes
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_publ_flag
C(8) S(1) C(7) C(1) -165.0(10) yes
C(7) S(1) C(8) C(9) 62.0(10) yes
C(10) S(2) C(9) C(8) -147.0(10) yes
C(9) S(2) C(10) C(11) 54.0(10) yes
C(12) S(3) C(11) C(10) -150.0(10) yes
C(11) S(3) C(12) C(2) 138.0(10) yes
C(6) C(1) C(2) C(3) 3(2) yes
C(6) C(1) C(2) C(12) -174.0(10) yes
C(7) C(1) C(2) C(3) -174.0(10) yes
C(7) C(1) C(2) C(12) 9(2) yes
C(2) C(1) C(6) C(5) -1(2) yes
C(7) C(1) C(6) C(5) 176.0(10) yes
C(2) C(1) C(7) S(2) 104.0(10) yes
C(6) C(1) C(7) S(1) -72(2) yes
C(1) C(2) C(3) C(4) -1(2) yes
C(12) C(2) C(3) C(4) 176(2) yes
C(1) C(2) C(12) S(3) -86(2) yes
C(3) C(2) C(12) S(3) 98.0(10) yes
C(2) C(3) C(4) C(5) -2(3) yes
C(3) C(4) C(5) C(6) 4(3) yes
C(4) C(5) C(6) C(1) -2(3) yes
S(1) C(8) C(9) S(2) 65.0(10) yes
S(2) C(10) C(11) S(3) 61.0(10) yes
