#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002084.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_2002084
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 132
_journal_page_last 135
loop_
_publ_author_name
'Triki, S.'
'Ouahab, L.'
'Grandjean, D.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C26 H18 N1 O19 S16 W6'
_chemical_formula_weight 2262.50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_symmetry_space_group_name_Hall '-P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a 14.399(6)
_cell_length_b 20.51(2)
_cell_length_c 16.817(5)
_cell_angle_alpha 90
_cell_angle_beta 100.75(3)
_cell_angle_gamma 90
_cell_volume 4879
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 7.5
_cell_measurement_theta_max 10
_cell_measurement_temperature 293
_exptl_crystal_description 'needles'
_exptl_crystal_colour 'black'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.16
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 3.08
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 15.128
_exptl_absorpt_correction_type 'empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min 0.797
_exptl_absorpt_correction_T_max 1.250
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q-2\q'
_diffrn_reflns_number 8964
_diffrn_reflns_av_R_equivalents 0.058
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 20
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time '?'
_diffrn_standards_decay_% <4
_reflns_number_total 8636
_reflns_number_observed 4010
_reflns_observed_criterion I>=3\s
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.033
_refine_ls_wR_factor_obs 0.042
_refine_ls_goodness_of_fit_obs 1.045
_refine_ls_number_reflns 4010
_refine_ls_number_parameters 620
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme 'w = 4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 1.461
_refine_diff_density_min -1.096
_refine_ls_extinction_method '?'
_refine_ls_extinction_coef g=1.517E-8
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 -.12725(4) .00241(4) .06718(4)
W2 .07862(5) .07584(4) .09124(4)
W3 -.06758(5) .08385(4) -.08422(4)
O1 -.0410(7) .0641(6) .1262(6)
O2 -.1562(7) .0704(6) -.0140(7)
O3 -.2212(7) .0029(7) .1144(6)
O4 .0089(8) .1281(6) .0053(7)
O5 -.0473(8) -.0654(6) .1215(6)
O6 -.1663(7) -.0586(6) -.0194(6)
O7 .1173(7) -.0070(6) .1385(6)
O8 .1378(8) .1291(7) .1584(7)
O9 -.1180(10)
.1458(7) -.1471(7)
O10 .0 .0 .0
W11 .40848(5) .49373(4) .60004(4)
W22 .61658(6) .55581(4) .58820(5)
W33 .42695(6) .59769(4) .45608(5)
O11 .5336(9) .6224(6) .5356(7)
O12 .6513(8) .4655(7) .6054(6)
O13 .5206(8) .5403(7) .6509(7)
O14 .3339(9) .4487(7) .5110(7)
O15 .3730(10)
.6688(6) .4250(8)
O16 .3454(9) .4899(7) .6763(7)
O17 .6998(9) .5963(8) .6556(9)
O18 .3674(8) .5733(6) .5460(6)
O19 .4856(8) .4171(6) .6149(7)
O20 .5 .5 .5
S1 .3585(3) .5828(2) .0391(3)
S2 .5471(3) .5819(3) .1395(3)
S3 .4484(3) .5837(3) -.1215(3)
S4 .6376(3) .5831(2) -.0226(3)
C1 .4780(10)
   .5835(8) .0440(10)
C2 .5180(10)
   .5835(8) -.0263(9)
C3 .3660(10)
   .5835(9) .1420(10)
C4 .4520(10)
   .5833(8) .1880(10)
C5 .5400(10)
   .5890(10)
   -.1720(10)
C6 .6330(10)
   .5870(10)
   -.1220(10)
S5 .1827(4) .3217(3) .8155(3)
S6 .2940(4) .3219(3) .6645(3)
C7 .219(2) .25 .7730(10)
C8 .263(2) .25 .7080(10)
C9 .146(2) .2820(10)
   .8930(10)
C10 .3490(10)
.2820(10)
.5960(10)
S7 .4083(5) .75 -.0455(4)
S8 .5938(5) .75 .0655(5)
S9 .2996(5) .75 .1044(5)
S10 .4835(6) .75 .2197(5)
C11 .470(2) .75 .054(2)
C12 .422(2) .75 .1190(10)
C13 .514(2) .75 -.085(2)
C14 .592(2) .75 -.033(2)
C15 .295(2) .75 .204(2)
C16 .377(2) .75 .2570(10)
S11 .0723(3) .6664(3) .6346(3)
S12 -.1173(3) .6660(3) .5400(3)
S13 .1592(4) .6655(3) .4704(3)
S14 -.0313(4) .6686(3) .3748(3)
C17 .0040(10)
.6670(10)
.5410(10)
C18 .0400(10)
.6663(9) .4690(10)
C19 -.0200(10)
 .6650(10)
 .6850(10)
C20 -.1070(10)
 .6670(10)
 .6450(10)
C21 .1460(10)
.6640(10)
.3630(10)
C22 .0600(10)
.6650(10)
.3230(10)
S15 .0688(4) .5015(3) .3945(3)
S16 -.1317(4) .5045(3) .4113(3)
C23 -.0130(10)
 .5010(10)
 .4584(9)
C24 -.018(2) .5040(10)
 .3070(10)
C25 -.109(2) .5060(10)
 .3130(10)
S17 .1997(4) .6785(3) .8302(3)
S18 .3382(4) .6788(3) .6969(3)
C26 .243(2) .750 .7900(10)
C27 .3000(10)
.750 .7370(10)
C28 .1400(10)
.7170(10)
.8990(10)
C29 .4190(10)
.7190(10)
.6480(10)
N1* .324(3) .25 .394(2)
C30* .320(3) .25 .320(3)
C31* .309(4) .25 .240(3)