#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009490.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_2009490
loop_
_publ_author_name
'Triki, S.'
'Ouahab, L.'
'Fabre, J.M.'
_publ_section_title
;
 3,3'-Dimethyl-4,4'-diphenyl-2,2',5,5'-tetrathiafulvalenium
 hexamolybdate, 2(C₂₀H₁₆S₄⁺)[Mo₆O₁₉]^2{-^}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              219
_journal_page_last               221
_journal_paper_doi               10.1107/S0108270193007292
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C40 H32 S8,Mo6 O19'
_chemical_formula_sum            'C40 H32 Mo6 O19 S8'
_chemical_formula_weight         1648.84
_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_type_scat_source           IntTabIV
_cell_angle_alpha                113.10(4)
_cell_angle_beta                 96.80(3)
_cell_angle_gamma                90.26(2)
_cell_formula_units_Z            1
_cell_length_a                   9.620(3)
_cell_length_b                   11.051(2)
_cell_length_c                   13.017(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1262.0(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4732
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.8026
_exptl_absorpt_correction_T_max  1.175
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_description       Rhombohedral
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       'g = 3.623 x 10^-8^'
_refine_ls_extinction_method     '|Fcalc|(1 + gIc)⁻¹'
_refine_ls_goodness_of_fit_obs   0.855
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2641
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/[σ(I)² + (0.07Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2641
_reflns_number_total             4150
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            pa1043.cif
_cod_data_source_block           pa1043_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s(I)^2^ +
(0.07F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s(I)^2^ + (0.07F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1261.9
_cod_database_code               2009490
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo(1) .04081(5) -.12571(5) .10689(4)
Mo(2) .03848(6) -.17903(5) -.15835(4)
Mo(3) -.23689(5) -.06427(5) -.03379(4)
O(1) .0600(4) -.2482(4) -.0447(3)
O(2) -.0045(4) .0407(4) .2139(3)
O(3) -.1619(4) -.1553(4) .0548(3)
O(4) .0662(5) -.2204(4) .1820(3)
O(5) .0676(5) -.3071(5) -.2762(4)
O(6) -.1609(4) -.1933(4) -.1602(3)
O(7) .2224(4) -.0947(4) -.0994(3)
O(8) -.4080(4) -.1114(4) -.0609(4)
O(9) .2214(4) -.0535(4) .1136(3)
O(10) .0 .0 .0
S(1) .2276(2) .4885(2) .18180(10)
S(2) .3957(2) .7330(2) .25310(10)
S(3) .2136(2) .4429(2) -.06960(10)
S(4) .3997(2) .6708(2) -.01990(10)
C(1) .3094(6) .5758(5) .0310(5)
C(2) .3148(6) .5992(6) .1445(5)
C(3) .2765(7) .5709(6) .3244(5)
C(4) .3518(6) .6862(6) .3590(5)
C(5) .2647(6) .4661(6) -.1844(5)
C(6) .3490(6) .5730(6) -.1616(5)
C(7) .2339(8) .5021(7) .3959(6)
C(8) .4102(7) .6166(6) -.2435(5)
C(9) .4006(6) .7736(5) .4770(5)
C(10) .3023(7) .8170(7) .5524(5)
C(11) .3457(8) .8967(7) .6640(6)
C(12) .4828(8) .9341(7) .7005(5)
C(13) .5793(8) .8955(9) .6276(7)
C(14) .5369(7) .8152(9) .5138(6)
C(15) .2065(6) .3616(6) -.2952(4)
C(16) .2022(7) .2301(6) -.3078(5)
C(17) .1465(8) .1323(6) -.4106(6)
C(18) .0975(7) .1672(7) -.4988(5)
C(19) .0994(7) .2953(7) -.4859(5)
C(20) .1568(7) .3953(6) -.3838(5)
H(1) .1998 .7898 .5252
H(2) .2739 .9299 .7189
H(3) .5121 .9904 .7826
H(4) .6807 .9276 .6543
H(5) .6097 .7803 .4601
H(6) .2381 .2050 -.2430
H(7) .1415 .0369 -.4220
H(8) .0621 .0965 -.5745
H(9) .0572 .3192 -.5512
H(10) .1620 .4900 -.3757
H(11) .1772 .4166 .3467
H(12) .3183 .4790 .4365
H(13) .1742 .5582 .4525
H(14) .4698 .7008 -.2016
H(15) .4694 .5476 -.2905
H(16) .3328 .6336 -.2949
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
O(1) Mo(1) O(2) 152.7(2) yes
O(1) Mo(1) O(3) 84.6(2) yes
O(1) Mo(1) O(4) 102.7(2) yes
O(1) Mo(1) O(9) 87.7(2) yes
O(1) Mo(1) O(10) 76.30(10) yes
O(2) Mo(1) O(3) 85.8(2) yes
O(2) Mo(1) O(4) 104.3(2) yes
O(2) Mo(1) O(9) 89.4(2) yes
O(2) Mo(1) O(10) 76.60(10) yes
O(3) Mo(1) O(4) 102.4(2) yes
O(3) Mo(1) O(9) 153.2(2) yes
O(3) Mo(1) O(10) 76.00(10) yes
O(4) Mo(1) O(9) 104.4(2) yes
O(4) Mo(1) O(10) 178.20(10) yes
O(9) Mo(1) O(10) 77.20(10) yes
O(1) Mo(2) O(2) 154.20(10) yes
O(1) Mo(2) O(5) 104.0(2) yes
O(1) Mo(2) O(6) 88.4(2) yes
O(1) Mo(2) O(7) 87.6(2) yes
O(1) Mo(2) O(10) 77.60(10) yes
O(2) Mo(2) O(5) 101.8(2) yes
O(2) Mo(2) O(6) 86.6(2) yes
O(2) Mo(2) O(7) 85.9(2) yes
O(2) Mo(2) O(10) 76.60(10) yes
O(5) Mo(2) O(6) 103.3(2) yes
O(5) Mo(2) O(7) 102.6(2) yes
O(5) Mo(2) O(10) 178.3(2) yes
C(2) S(1) C(3) 95.3(3) yes
C(2) S(2) C(4) 95.6(3) yes
C(1) S(3) C(5) 96.1(3) yes
C(1) S(4) C(6) 95.8(3) yes
S(3) C(1) S(4) 115.0(4) yes
S(3) C(1) C(2) 120.6(5) yes
S(4) C(1) C(2) 124.4(4) yes
S(1) C(2) S(2) 115.7(4) yes
S(1) C(2) C(1) 118.9(4) yes
S(2) C(2) C(1) 125.3(5) yes
S(1) C(3) C(4) 117.2(6) yes
S(1) C(3) C(7) 115.3(4) yes
C(4) C(3) C(7) 127.4(5) yes
S(2) C(4) C(3) 116.1(4) yes
S(2) C(4) C(9) 118.1(5) yes
C(3) C(4) C(9) 125.8(7) yes
S(3) C(5) C(6) 116.6(4) yes
S(3) C(5) C(15) 113.7(5) yes
C(6) C(5) C(15) 129.7(6) yes
O(6) Mo(2) O(7) 154.00(10) yes
O(6) Mo(2) O(10) 77.20(10) yes
O(7) Mo(2) O(10) 76.80(10) yes
O(3) Mo(3) O(6) 88.3(2) yes
O(3) Mo(3) O(7) 89.2(2) yes
O(3) Mo(3) O(8) 103.2(2) yes
O(3) Mo(3) O(9) 153.2(2) yes
O(3) Mo(3) O(10) 77.50(10) yes
O(6) Mo(3) O(7) 152.6(2) yes
O(6) Mo(3) O(8) 102.7(2) yes
O(6) Mo(3) O(9) 84.9(2) yes
O(6) Mo(3) O(10) 76.40(10) yes
O(7) Mo(3) O(8) 104.5(2) yes
O(7) Mo(3) O(9) 85.1(2) yes
O(7) Mo(3) O(10) 76.40(10) yes
O(8) Mo(3) O(9) 103.6(2) yes
O(8) Mo(3) O(10) 178.9(2) yes
O(9) Mo(3) O(10) 75.70(10) yes
Mo(1) O(1) Mo(2) 116.3(2) yes
Mo(1) O(2) Mo(2) 116.4(2) yes
Mo(1) O(3) Mo(3) 116.5(2) yes
Mo(2) O(6) Mo(3) 116.2(2) yes
Mo(2) O(7) Mo(3) 116.9(2) yes
Mo(1) O(9) Mo(3) 117.0(2) yes
Mo(1) O(10) Mo(2) 90.24(2) yes
Mo(1) O(10) Mo(3) 90.12(2) yes
Mo(2) O(10) Mo(3) 90.03(2) yes
S(4) C(6) C(5) 116.4(5) yes
S(4) C(6) C(8) 115.5(4) yes
C(5) C(6) C(8) 128.0(5) yes
C(4) C(9) C(10) 118.7(5) yes
C(4) C(9) C(14) 122.2(6) yes
C(10) C(9) C(14_ 119.0(5) yes
C(9) C(10) C(11) 119.8(6) yes
C(10) C(11) C(12) 120.5(7) yes
C(11) C(12) C(13) 120.4(6) yes
C(12) C(13) C(14) 119.8(7) yes
C(9) C(14) C(13) 120.3(7) yes
C(5) C(15) C(16) 119.3(6) yes
C(5) C(15) C(20) 120.0(6) yes
C(16) C(15) C(20) 120.7(5) yes
C(15) C(16) C(17) 119.6(6) yes
C(16) C(17) C(18) 119.2(7) yes
C(17) C(18) C(19) 121.2(5) yes
C(18) C(19) C(20) 120.6(7) yes
C(15) C(20) C(19) 118.7(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) . . 3.2641(8) yes
Mo(1) Mo(3) . 2_555 3.2906(8) yes
Mo(1) Mo(3) . . 3.2840(8) yes
Mo(1) O(1) . . 1.937(4) yes
Mo(1) O(2) . . 1.911(4) yes
Mo(1) O(3) . . 1.969(4) yes
Mo(1) O(4) . . 1.691(5) yes
Mo(1) O(9) . . 1.886(4) yes
Mo(1) O(10) . . 2.3264(6) yes
Mo(2) O(1) . . 1.906(5) yes
Mo(2) O(2) . 2_555 1.945(5) yes
Mo(2) O(5) . . 1.684(4) yes
S(1) C(2) . . 1.729(7) yes
S(1) C(3) . . 1.720(6) yes
S(2) C(2) . . 1.696(5) yes
S(2) C(4) . . 1.744(7) yes
S(3) C(1) . . 1.707(5) yes
S(3) C(5) . . 1.737(7) yes
S(4) C(1) . . 1.723(7) yes
S(4) C(6) . . 1.740(5) yes
C(1) C(2) . . 1.391(9) yes
C(3) C(4) . . 1.347(9) yes
C(3) C(7) . . 1.500(10) yes
C(4) C(9) . . 1.474(7) yes
C(5) C(6) . . 1.341(9) yes
C(5) C(15) . . 1.491(7) yes
Mo(1) Mo(2) . 2_555 3.2779(8) yes
Mo(2) Mo(3) . . 3.2692(7) yes
Mo(2) Mo(3) . 2_555 3.2673(6) yes
Mo(2) O(6) . . 1.920(4) yes
Mo(2) O(7) . . 1.921(4) yes
Mo(2) O(10) . . 2.2994(5) yes
Mo(3) O(3) . . 1.892(5) yes
Mo(3) O(6) . . 1.931(4) yes
Mo(3) O(7) . 2_555 1.914(3) yes
Mo(3) O(8) . . 1.678(4) yes
Mo(3) O(9) . 2_555 1.973(5) yes
Mo(3) O(10) . . 2.3225(5) yes
C(6) C(8) . . 1.510(10) yes
C(9) C(10) . . 1.393(9) yes
C(9) C(14) . . 1.354(9) yes
C(10) C(11) . . 1.383(8) yes
C(11) C(12) . . 1.350(10) yes
C(12) C(13) . . 1.360(10) yes
C(13) C(14) . . 1.400(10) yes
C(15) C(16) . . 1.396(9) yes
C(15) C(20) . . 1.380(10) yes
C(16) C(17) . . 1.391(8) yes
C(17) C(18) . . 1.380(10) yes
C(18) C(19) . . 1.360(10) yes
C(19) C(20) . . 1.400(8) yes
