#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001294.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_2001294
loop_
_publ_author_name
'Zhao, J.'
'Kolis, J. W.'
'Pennington, W. T.'
_publ_section_title
;
 Tetraphenylphosphonium salts of 2-telluro-5-methylthiophene and its
 mercury(II) metal complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1753
_journal_page_last               1756
_journal_paper_doi               10.1107/S010827019300232X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C24 H20 P,C15 H15 Hg S3 Te3'
_chemical_formula_sum            'C39 H35 Hg P S3 Te3'
_chemical_formula_weight         1214.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.632(3)
_cell_length_b                   17.067(4)
_cell_length_c                   25.040(5)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      22
_cell_volume                     4116.3(18)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3054
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.04
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.81
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1858
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F)+0.0005F²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0566
_reflns_number_observed          1858
_reflns_number_total             3054
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1024.cif
_cod_data_source_block           st1024_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.0005F^2^]' 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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4116(2)
_cod_database_code               2001294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg(1) .73380(10) .57270(10) .85210(10) .0620(10)
Te(1) .9325(3) .53930(10) .92500(10) .0690(10)
Te(2) .7734(3) .72230(10) .81890(10) .0770(10)
Te(3) .5250(3) .48410(10) .81570(10) .0790(10)
S(1) .7727(12) .3666(5) .9092(3) .078(4)
S(2) .8447(11) .7931(5) .9384(4) .080(4)
S(3) .3748(12) .6579(6) .7957(4) .093(4)
P(1) .1120(9) .0358(5) .8721(3) .053(3)
C(1) .871(4) .4273(19) .9477(13) .073(9)
C(2) .904(4) .3857(17) .9962(12) .063(9)
C(3) .857(5) .313(2) 1.0001(15) .099(13)
C(4) .780(4) .288(2) .9564(13) .083(11)
C(5) .704(5) .214(2) .9449(15) .112(14)
C(6) .907(3) .7502(18) .8823(12) .063(9)
C(7) 1.058(4) .734(2) .8836(15) .086(11)
C(8) 1.098(5) .759(2) .9360(16) .101(13)
C(9) 1.010(4) .797(2) .9716(15) .088(12)
C(10) 1.013(4) .834(2) 1.0285(15) .098(13)
C(11) .432(4) .571(2) .7695(13) .078(10)
C(12) .378(3) .5633(18) .7181(12) .065(9)
C(13) .313(4) .631(2) .6959(13) .082(11)
C(14) .294(5) .686(2) .7365(15) .104(13)
C(15) .227(5) .770(2) .7325(13) .092(11)
C(16) .183(3) .1369(17) .8653(12) .056(8)
C(17) .313(4) .144(2) .8452(14) .077(11)
C(18) .358(4) .225(2) .8374(12) .075(10)
C(19) .275(4) .2865(17) .8527(12) .066(8)
C(20) .143(4) .2753(18) .8791(12) .070(10)
C(21) .089(4) .1935(18) .8844(13) .068(9)
C(22) -.014(3) .0323(16) .9276(11) .051(8)
C(23) -.140(3) -.0017(17) .9198(12) .064(9)
C(24) -.236(4) -.0019(19) .9658(12) .077(9)
C(25) -.187(4) .0236(19) 1.0130(13) .076(10)
C(26) -.052(4) .0584(19) 1.0225(13) .076(10)
C(27) .039(4) .064(2) .9792(13) .075(10)
C(28) .254(3) -.0332(14) .8808(10) .048(7)
C(29) .311(4) -.0580(19) .8326(12) .075(11)
C(30) .432(4) -.1106(19) .8380(13) .078(10)
C(31) .468(4) -.1412(19) .8852(14) .077(10)
C(32) .406(4) -.116(2) .9330(14) .082(11)
C(33) .296(3) -.0613(17) .9320(12) .065(9)
C(34) .029(3) .0142(14) .8102(10) .043(7)
C(35) .012(3) .0692(17) .7713(11) .052(8)
C(36) -.061(3) .0456(17) .7234(12) .064(9)
C(37) -.098(4) -.034(2) .7146(13) .078(10)
C(38) -.083(4) -.0858(19) .7565(13) .074(10)
C(39) -.016(3) -.0678(18) .8035(12) .069(9)
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
Te(1) Hg(1) Te(2) 107.80(10) yes
Te(2) Hg(1) Te(3) 122.20(10) yes
Hg(1) Te(2) C(6) 93.9(9) yes
C(1) S(1) C(4) 94(2) yes
C(11) S(3) C(14) 93(2) yes
C(16) P(1) C(28) 109.5(13) yes
C(16) P(1) C(34) 106.0(13) yes
C(28) P(1) C(34) 107.9(12) yes
Te(1) C(1) C(2) 128(2) yes
C(1) C(2) C(3) 116(3) yes
S(1) C(4) C(3) 108(3) yes
C(3) C(4) C(5) 132(3) yes
Te(2) C(6) C(7) 125(2) yes
C(6) C(7) C(8) 103(3) yes
S(2) C(9) C(8) 103(3) yes
C(8) C(9) C(10) 140(4) yes
Te(3) C(11) C(12) 128(2) yes
C(11) C(12) C(13) 117(3) yes
S(3) C(14) C(13) 112(3) yes
C(13) C(14) C(15) 128(3) yes
P(1) C(16) C(21) 112.(2) yes
C(16) C(17) C(18) 115.(3) yes
C(18) C(19) C(20) 123.(3) yes
C(16) C(21) C(20) 113.(3) yes
P(1) C(22) C(27) 115.(2) yes
C(22) C(23) C(24) 117.(3) yes
C(24) C(25) C(26) 126.(3) yes
C(22) C(27) C(26) 116.(3) yes
P(1) C(28) C(33) 122.(2) yes
Te(1) Hg(1) Te(3) 130.00(10) yes
Hg(1) Te(1) C(1) 100.2(9) yes
Hg(1) Te(3) C(11) 96.0(10) yes
C(6) S(2) C(9) 95(2) yes
C(16) P(1) C(22) 109.9(13) yes
C(22) P(1) C(28) 112.6(13) yes
C(22) P(1) C(34) 110.7(13) yes
Te(1) C(1) S(1) 124(2) yes
S(1) C(1) C(2) 108(2) yes
C(2) C(3) C(4) 114(3) yes
S(1) C(4) C(5) 119(3) yes
Te(2) C(6) S(2) 120(2) yes
S(2) C(6) C(7) 114(2) yes
C(7) C(8) C(9) 124(4) yes
S(2) C(9) C(10) 117(3) yes
Te(3) C(11) S(3) 123(2) yes
S(3) C(11) C(12) 108(2) yes
C(12) C(13) C(14) 109(3) yes
S(3) C(14) C(15) 120(3) yes
P(1) C(16) C(17) 117.(2) yes
C(17) C(16) C(21) 131.(3) yes
C(17) C(18) C(19) 121.(3) yes
C(19) C(20) C(21) 118.(3) yes
P(1) C(22) C(23) 120.(2) yes
C(23) C(22) C(27) 126.(3) yes
C(23) C(24) C(25) 118.(3) yes
C(25) C(26) C(27) 118.(3) yes
P(1) C(28) C(29) 113.(2) yes
C(29) C(28) C(33) 125.(3) yes
C(28) C(29) C(30) 115.(3) yes
C(30) C(31) C(32) 121.(3) yes
C(28) C(33) C(32) 117.(3) yes
P(1) C(34) C(39) 115.4(19) yes
C(34) C(35) C(36) 118.(3) yes
C(36) C(37) C(38) 118.(3) yes
C(34) C(39) C(38) 117.(3) yes
C(29) C(30) C(31) 122.(3) yes
C(31) C(32) C(33) 121.(3) yes
P(1) C(34) C(35) 122.(2) yes
C(35) C(34) C(39) 122.(2) yes
C(35) C(36) C(37) 121.(3) yes
C(37) C(38) C(39) 124.(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg(1) Te(1) 2.706(3) yes
Hg(1) Te(3) 2.677(3) yes
Te(2) C(6) 2.10(3) yes
S(1) C(1) 1.70(3) yes
S(2) C(6) 1.70(3) yes
S(3) C(11) 1.72(4) yes
P(1) C(16) 1.86(3) yes
P(1) C(28) 1.82(3) yes
C(1) C(2) 1.44(4) yes
C(3) C(4) 1.39(5) yes
C(6) C(7) 1.48(5) yes
C(8) C(9) 1.39(6) yes
C(11) C(12) 1.39(4) yes
C(13) C(14) 1.40(5) yes
C(16) C(17) 1.35(5) yes
C(17) C(18) 1.46(5) yes
C(19) C(20) 1.45(5) yes
C(22) C(23) 1.36(4) yes
C(23) C(24) 1.48(5) yes
C(25) C(26) 1.45(5) yes
C(28) C(29) 1.39(4) yes
C(29) C(30) 1.48(5) yes
C(31) C(32) 1.41(5) yes
C(34) C(35) 1.36(4) yes
C(35) C(36) 1.45(4) yes
C(37) C(38) 1.38(5) yes
Hg(1) Te(2) 2.712(3) yes
Te(1) C(1) 2.08(3) yes
Te(3) C(11) 2.08(4) yes
S(1) C(4) 1.79(4) yes
S(2) C(9) 1.80(4) yes
S(3) C(14) 1.74(4) yes
P(1) C(22) 1.85(3) yes
P(1) C(34) 1.78(3) yes
C(2) C(3) 1.33(5) yes
C(4) C(5) 1.49(6) yes
C(7) C(8) 1.43(5) yes
C(9) C(10) 1.56(5) yes
C(12) C(13) 1.42(5) yes
C(14) C(15) 1.57(5) yes
C(16) C(21) 1.41(4) yes
C(18) C(19) 1.38(5) yes
C(20) C(21) 1.49(5) yes
C(22) C(27) 1.49(4) yes
C(24) C(25) 1.35(5) yes
C(26) C(27) 1.40(5) yes
C(28) C(33) 1.43(4) yes
C(30) C(31) 1.34(5) yes
C(32) C(33) 1.41(5) yes
C(34) C(39) 1.48(4) yes
C(36) C(37) 1.42(5) yes
C(38) C(39) 1.38(5) yes
