#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009557.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_2009557
loop_
_publ_author_name
'Wassermann, K.'
'Lunk, H.-J.'
'Palm, R.'
'Fuchs, J.'
_publ_section_title
;
 A novel triply chromium(III)-substituted keggin anion,
 [A-α-SiO₄W₉Cr₃(OH₂)₃O₃₃]^7{--^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              348
_journal_page_last               350
_journal_paper_doi               10.1107/S0108270193008601
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr3 H32 K3 O51 Si'
_chemical_formula_weight         2804.25
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.365(3)
_cell_length_b                   14.985(2)
_cell_length_c                   12.315(2)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    292
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     4680.9(11)
_diffrn_measurement_device       Stoe-4
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.143
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5278
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    244.31
_exptl_absorpt_correction_T_max  1.278
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.909
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         -6.7
_refine_diff_density_min         7.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3335
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          3335
_reflns_number_total             4759
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            se1029.cif
_cod_data_source_block           se1029_structure_1_of_1
_cod_original_cell_volume        4680.9(9)
_cod_original_formula_sum        'H32 Cr3 K3 O51 Si'
_cod_database_code               2009557
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,y,1/2-z
-1/2-x,-y,-1/2+z
x,1/2-y,z
-x,-1/2+y,-z
1/2-x,1/2+y,1/2+z
-1/2+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_U_iso_or_equiv
W1 .68319(5) .62499(9) .90980(10) .0082(3)
W2 .67919(5) .63737(9) .32090(10) .0076(3)
W3 .75040(7) .75 .13150(10) .0079(5)
W4 .61224(5) .51136(8) 1.0993(3) .0080(3)
W5 .53221(5) .63738(9) 1.30685(9) .0071(3)
Cr6 .5586(2) .6292(4) .9183(4) .0060(10)
Cr7 .4819(3) .75 1.1159(6) .004(2)
Si .6110(5) .75 1.1100(10) .009(3)
K1 .4418(6) .75 .8250(10) .034(4)
K2 .7364(4) .5126(8) .6201(7) .037(3)
O1 .7290(10) .583(2) .825(3) .019(5)
O11 .6850(10) .75 .872(3) .009(6)
O13 .7265(8) .6640(10) 1.034(2) .004(4)
O14 .6710(10) .520(2) .999(2) .019(6)
O146 .6125(8) .6610(10) 1.032(2) .005(4)
O16 .6227(9) .607(2) .835(2) .011(5)
O2 .7000(10) .566(2) .418(2) .023(6)
O22 .6930(10) .75 .394(3) .013(7)
O223 .6630(10) .75 1.188(2) .002(5)
O23 .7464(8) .6630(10) 1.250(2) .004(4)
O24 .6630(8) .5570(10) 1.205(2) .005(4)
O25 .6069(9) .6460(10) 1.349(2) .008(4)
O3 .819(2) .75 1.115(3) .028(9)
O4 .6140(10) .402(2) 1.127(2) .015(5)
O45 .5589(8) .5540(10) 1.199(2) .003(4)
O46 .5646(9) .512(2) .987(2) .011(5)
O5 .5092(8) .5650(10) 1.406(2) .009(4)
O55 .525(2) .75 1.392(3) .024(8)
O557 .5530(10) .75 1.177(3) .013(7)
O57 .4742(8) .6590(10) 1.229(2) .003(4)
O6W .5140(10) .586(2) .797(2) .016(5)
O66 .5570(10) .75 .853(3) .014(7)
O67 .4953(9) .656(2) 1.005(2) .012(5)
O7W .4060(10) .75 1.079(3) .013(7)
O100 .633(2) .452(3) .653(3) .0600(10)
O200 .661(2) .375(3) .861(3) .0500(10)
O300 .5630(10) .588(2) .607(3) .043(8)
O400 .601(3) .75 .575(6) .090(2)
O500 .861(3) .610(6) .902(7) .180(3)
O600 .580(4) .25 .566(8) .170(3)
O700 .826(6) .75 .800(10) .170(6)
