#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004050.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_2004050
loop_
_publ_author_name
'Hou, H.-W.'
'Ye, X.'
'Xin, X.'
'Wang, Z.'
'Liu, S.'
'Huang, J.'
_publ_section_title
;
 Tetrabutylammonium Di-μ-iodo-bis(iodoargentate) Hexatungstate,
 [ⁿBu₄N]₄[Ag₂I₄][W₆O₁₉]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2013
_journal_page_last               2015
_journal_paper_doi               10.1107/S0108270195005038
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C64 H144 N4 , Ag2 I4 , W6 O19'
_chemical_formula_sum            'C64 H144 Ag2 I4 N4 O19 W6'
_chemical_formula_weight         3100.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.25(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.636(3)
_cell_length_b                   16.733(3)
_cell_length_c                   17.190(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     4735.7(15)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13820
_diffrn_reflns_theta_max         23.05
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.160
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.17
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3240
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          3240
_reflns_number_total             6917
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1075.cif
_cod_data_source_block           oh1075a
_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_cell_volume        4736.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
W1 .37525(5) .05983(5) .45982(5) 3.70(4)
W2 .53598(5) .01970(5) .37639(5) 4.11(4)
W3 .55481(5) .12340(5) .53920(5) 3.96(4)
I1 .0729(1) .0336(1) .7762(1) 6.75(9)
I2 -.0632(1) .1242(1) .9903(1) 8.4(1)
Ag1 .0272(1) .0119(1) .9179(1) 6.9(1)
O1 .5736(7) .1139(7) .4308(7) 4.5(6)
O2 .4445(8) .1475(6) .4977(7) 4.5(6)
O3 .4286(7) .0638(7) .3686(6) 4.1(6)
O4 .5000 .0 .5000 .0
O5 .2826(8) .1040(8) .4300(8) 5.9(7)
O6 .6284(7) -.0333(7) .4331(6) 4.2(6)
O7 .562(1) .0326(9) .2830(7) 6.6(8)
O8 .6434(7) .0499(7) .5629(7) 4.0(6)
O9 .5141(8) .0834(7) .6297(6) 4.4(6)
O10 .597(1) .2142(8) .5696(9) 6.6(8)
N1 .369(1) .216(1) .7619(8) 4.2(8)
N2 .841(1) .193(1) .689(1) 4.8(9)
C1 .315(1) .164(1) .702(2) 5(1)
C2 .235(1) .200(1) .672(1) 6(1)
C3 .191(1) .148(1) .610(1) 6.0(5)
C4 .108(2) .177(2) .580(1) 8.2(7)
C5 .386(1) .298(1) .728(1) 5(1)
C6 .429(1) .297(1) .656(1) 6(1)
C7 .434(1) .380(2) .627(1) 7.0(6)
C8 .470(2) .385(1) .554(1) 7.6(6)
C9 .444(1) .169(1) .782(1) 5(1)
C10 .512(1) .206(1) .841(1) 6(1)
C11 .586(2) .151(2) .857(2) 8.6(7)
C12 .659(2) .184(2) .907(2) 11(1)
C13 .327(1) .231(1) .833(1) 5(1)
C14 .296(1) .160(1) .870(1) 5(1)
C15 .256(1) .186(1) .942(1) 7.1(6)
C16 .224(2) .121(2) .983(2) 8.7(7)
C17 .840(2) .123(1) .745(1) 8(1)
C18 .772(2) .071(2) .736(2) 9(2)
C19 .767(2) .006(2) .796(2) 10.7(9)
C20 .813(2) -.058(2) .792(2) 13(1)
C21 .924(1) .227(1) .704(1) 7(1)
C22 .946(2) .266(2) .777(1) 8(2)
C23 1.036(2) .296(2) .784(2) 9.7(8)
C24 1.062(2) .338(2) .860(2) 10.7(9)
C25 .778(2) .248(2) .704(1) 8(2)
C26 .773(1) .322(2) .657(2) 8(2)
C27 .703(2) .375(2) .685(2) 8.9(7)
C28 .689(2) .445(2) .634(2) 12(1)
C29 .825(2) .165(2) .604(1) 9(2)
C30 .874(2) .104(2) .581(2) 12(2)
C31 .865(3) .076(3) .492(3) 17(2)
C32 .833(4) .110(4) .437(4) 22(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 W1 O8 . 3_656 104.0(6) yes
O5 W1 O4 . . 179.9(5) yes
O8 W1 O4 3_656 . 75.9(3) yes
O6 W1 O2 3_656 . 87.2(5) yes
O2 W1 O4 . . 76.2(4) yes
O2 W1 O5 . . 104.0(6) yes
O3 W1 O5 . . 104.0(5) yes
O7 W2 O3 . . 104.0(6) yes
O1 W2 O9 . 3_656 152.7(4) yes
O1 W2 O4 . . 77.0(3) yes
O9 W2 O4 3_656 . 75.7(3) yes
O3 W2 O4 . . 76.0(3) yes
O3 W2 O9 . 3_656 87.1(5) yes
O7 W2 O9 . 3_656 103.1(6) yes
W2 O4 W3 . . 89.85(3) yes
W3 O4 W3 . 3_656 180.00 yes
W3 O4 W1 . 3_656 90.01(3) yes
W2 O6 W2 3_656 . 117.8(6) yes
O10 W3 O9 . . 103.8(6) yes
O10 W3 O4 . . 179.0(5) yes
O9 W3 O4 . . 75.7(3) yes
O1 W3 O2 . . 86.4(5) yes
O1 W3 O8 . . 85.8(5) yes
O1 W3 O10 . . 104.5(6) yes
O4 W3 O8 . . 75.5(3) yes
O8 W3 O10 . . 103.6(6) yes
I1 Ag1 I2 . 3_557 124.04(9) yes
I1 Ag1 I1 . 3_557 179.4(2) yes
I2 Ag1 Ag1 3_557 3_557 56.51(7) yes
O5 W1 O6 . 3_656 103.7(6) yes
O8 W1 O6 3_656 3_656 86.9(5) yes
O6 W1 O3 3_656 . 152.2(5) yes
O3 W1 O2 . . 85.7(5) yes
O4 W1 O6 . 3_656 76.2(3) yes
O3 W1 O4 . . 76.0(3) yes
O7 W2 O1 . . 104.2(6) yes
O7 W2 O4 . . 178.8(6) yes
O1 W2 O6 . . 87.1(5) yes
O9 W2 O6 3_656 . 85.5(5) yes
O1 W2 O3 . . 87.3(5) yes
O3 W2 O6 . . 152.1(4) yes
O6 W2 O7 . . 103.8(6) yes
W2 O4 W2 . 3_656 180.00 yes
W2 O4 W3 . 3_656 90.15(3) yes
W3 O4 W1 . . 89.99(3) yes
W1 O4 W1 . 3_656 180(3) yes
O6 W2 O4 . . 76.2(3) yes
O10 W3 O2 . . 104.6(6) yes
O9 W3 O2 . . 86.8(5) yes
O2 W3 O8 . . 151.7(4) yes
O1 W3 O4 . . 76.0(4) yes
O1 W3 O9 . . 151.7(5) yes
O2 W3 O4 . . 76.3(3) yes
O8 W3 O9 . . 87.3(5) yes
Ag1 I2 Ag1 3_557 . 67.60(8) yes
I1 Ag1 I2 . . 123.56(9) yes
I2 Ag1 I2 3_557 . 112.40(8) yes
I2 Ag1 Ag1 . 3_557 55.89(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 O5 . 1.720(10) yes
W1 O3 . 1.910(10) yes
W2 O7 . 1.740(10) yes
W2 O6 . 1.910(10) yes
W3 O10 . 1.720(10) yes
W3 O8 . 1.920(10) yes
I1 Ag1 . 2.679(2) yes
Ag1 Ag1 3_557 3.112(4) yes
W1 O8 3_656 1.890(10) yes
W1 O2 . 1.920(10) yes
W2 O1 . 1.890(10) yes
W2 O3 . 1.920(10) yes
W3 O9 . 1.910(10) yes
W3 O1 . 1.940(10) yes
I2 Ag1 3_557 2.787(3) yes
W1 O6 3_656 1.900(10) yes
W1 O4 . 2.3183(8) yes
W2 O9 3_656 1.910(10) yes
W2 O4 . 2.3125(8) yes
W3 O2 . 1.910(10) yes
W3 O4 . 2.3179(8) yes
I2 Ag1 . 2.807(3) yes
N1 C9 . 1.48(2) no
N1 C5 . 1.52(2) no
N1 C13 . 1.52(2) no
N1 C1 . 1.55(2) no
N2 C25 . 1.44(3) no
N2 C21 . 1.48(3) no
N2 C29 . 1.52(3) no
N2 C17 . 1.53(3) no
C1 C2 . 1.48(3) no
C2 C3 . 1.49(3) no
C3 C4 . 1.47(3) no
C5 C6 . 1.51(3) no
C6 C7 . 1.49(3) no
C7 C8 . 1.47(3) no
C9 C10 . 1.53(3) no
C10 C11 . 1.54(3) no
C11 C12 . 1.49(4) no
C13 C14 . 1.47(3) no
C14 C15 . 1.55(3) no
C15 C16 . 1.44(3) no
C17 C18 . 1.42(3) no
C18 C19 . 1.51(4) no
C19 C20 . 1.33(4) no
C21 C22 . 1.42(3) no
C22 C23 . 1.56(4) no
C23 C24 . 1.48(4) no
C25 C26 . 1.46(3) no
C26 C27 . 1.59(3) no
C27 C28 . 1.47(4) no
C29 C30 . 1.40(4) no
C30 C31 . 1.59(5) no
C31 C32 . 1.17(7) no
