#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500891.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_4500891
loop_
_publ_author_name
'Saha, Dipankar'
'Madras, Giridhar'
'Guru Row, Tayur N.'
_publ_section_title
;
 Manipulation of the Hydration Levels in Minerals of Sodium Cadmium
 Bisulfate toward the Design of Functional Materials
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3213
_journal_paper_doi               10.1021/cg2004613
_journal_volume                  11
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety
' Na1.74 O3.36, 2(Cd2 Na), 9.174(O), 3.162(O), 2.826(O), 2.838(O), 2.64(O), 6(Na)'
_chemical_formula_sum            'Cd12.01 Na11.99 O90 S18'
_chemical_formula_weight         3643.31
_chemical_name_systematic        ?
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.6033(2)
_cell_length_b                   15.6033(2)
_cell_length_c                   8.8392(1)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      0.963
_cell_volume                     1863.70(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32
;
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXS 97 (Sheldrick, 1997)'
_computing_structure_solution
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos, Mova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37997
_diffrn_reflns_theta_full        32.86
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.56737
_exptl_absorpt_correction_type   'numerical from crystal shape'
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    3.246
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             1717
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(18)
_refine_ls_extinction_coef       0.00118(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.2595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4190
_reflns_number_total             4368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2004613_si_002.cif
_cod_data_source_block           HNACD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500891
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,1/2+z
5 x,x-y,1/2+z
6 -x+y,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cd2 Cd Uani 0.09934(2) 0.45244(2) 0.37273(3) 0.819 0.0184(1)
Cd3 Cd Uani 0.33333 0.66667 0.27238(7) 0.423 0.0152(1)
S2 S Uani 0.17236(5) 0.68267(5) 0.52311(7) 1.000 0.0135(2)
S3 S Uani -0.14679(10) 0.35947(5) 0.28819(9) 1.000 0.0194(2)
Na3 Na Uani 0.33333 0.66667 0.27238(7) 0.577 0.0152(1)
O5 O Uani 0.10067(16) 0.60156(16) 0.4248(3) 1.000 0.0201(6)
O6 O Uani 0.26806(18) 0.73681(17) 0.4430(3) 1.000 0.0247(6)
O7 O Uani 0.18530(19) 0.6375(2) 0.6620(2) 1.000 0.0292(7)
O8 O Uani 0.1371(2) 0.7497(2) 0.5610(3) 1.000 0.0336(8)
O10 O Uani -0.0415(4) 0.4321(2) 0.2662(4) 1.000 0.0378(9)
O13 O Uani 0.04909(17) 0.40906(16) 0.6240(3) 1.000 0.0213(5)
O14 O Uani 0.0392(2) 0.28530(18) 0.3352(3) 1.000 0.0271(7)
Na2 Na Uani 0.09934(2) 0.45244(2) 0.37273(3) 0.181 0.0184(1)
Cd1 Cd Uani 0.00000 0.00000 0.44038(4) 1.000 0.0157(1)
S1 S Uani 0.17064(10) 0.16698(5) 0.19314(7) 1.000 0.0130(2)
O1 O Uani 0.1434(4) 0.09105(19) 0.3107(3) 1.000 0.0264(7)
O2 O Uani 0.0882(3) 0.13930(17) 0.0865(3) 1.000 0.0210(6)
O3 O Uani 0.1960(3) 0.26155(17) 0.2650(3) 1.000 0.0231(6)
O4 O Uani 0.2575(3) 0.17738(18) 0.1092(3) 1.000 0.0223(6)
Cd5 Cd Uani 0.66667 0.33334 0.0405(3) 0.132 0.0390(4)
Na5 Na Uani 0.66667 0.33334 0.0405(3) 0.868 0.0390(4)
O12B O Uani 0.5162(7) 0.1780(14) 0.4425(7) 0.560 0.059(3)
Cd4 Cd Uani 0.69756(4) 0.12446(2) 0.17310(4) 0.665 0.0218(1)
Na4 Na Uani -0.12446(2) 0.57310(2) 0.17310(4) 0.335 0.0218(1)
O9A O Uani 0.4382(5) 0.1660(10) 0.2027(11) 0.529 0.040(2)
O11A O Uani 0.5927(7) 0.3883(6) 0.2957(16) 0.527 0.073(4)
O15 O Uani 0.39034(19) 0.3158(4) 0.4200(3) 1.000 0.0270(6)
O9B O Uani 0.4796(8) 0.1910(15) 0.1609(9) 0.472 0.043(3)
O11B O Uani 0.5948(6) 0.3971(7) 0.2072(10) 0.473 0.039(2)
O12A O Uani 0.4532(7) 0.1556(13) 0.4219(9) 0.440 0.043(2)
Na1 Na Uani 0.23157(10) 0.00399(10) 0.05100(16) 1.000 0.0222(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd2 O10 75.45(10) . . yes
O5 Cd2 O13 86.37(9) . . yes
O5 Cd2 O14 159.72(11) . . yes
O5 Cd2 O6 87.73(10) . 2_665 yes
O5 Cd2 O7 78.95(11) . 5_564 yes
O10 Cd2 O13 101.13(12) . . yes
O10 Cd2 O14 87.94(11) . . yes
O6 Cd2 O10 158.32(10) 2_665 . yes
O7 Cd2 O10 88.02(12) 5_564 . yes
O13 Cd2 O14 85.50(9) . . yes
O6 Cd2 O13 91.17(10) 2_665 . yes
O7 Cd2 O13 160.23(10) 5_564 . yes
O6 Cd2 O14 110.97(11) 2_665 . yes
O7 Cd2 O14 112.55(11) 5_564 . yes
O6 Cd2 O7 75.21(11) 2_665 5_564 yes
O6 Cd3 O6 83.87(9) . 2_665 yes
O6 Cd3 O6 83.90(10) . 3_565 yes
O6 Cd3 O7 74.08(9) . 4_664 yes
O6 Cd3 O7 98.60(10) . 5_564 yes
O6 Cd3 O7 157.32(10) . 6_554 yes
O6 Cd3 O6 83.88(9) 2_665 3_565 yes
O6 Cd3 O7 157.34(10) 2_665 4_664 yes
O6 Cd3 O7 74.08(10) 2_665 5_564 yes
O6 Cd3 O7 98.63(9) 2_665 6_554 yes
O6 Cd3 O7 98.60(9) 3_565 4_664 yes
O6 Cd3 O7 157.35(10) 3_565 5_564 yes
O6 Cd3 O7 74.04(10) 3_565 6_554 yes
O7 Cd3 O7 103.75(11) 4_664 5_564 yes
O7 Cd3 O7 103.72(10) 4_664 6_554 yes
O7 Cd3 O7 103.77(11) 5_564 6_554 yes
O1 Cd1 O2 85.83(14) . 5_555 yes
O1 Cd1 O2 85.68(12) . 6_555 yes
O1 Cd1 O1 96.78(15) 2_555 3_555 yes
O1 Cd1 O2 85.68(11) 2_555 4_555 yes
O1 Cd1 O2 176.17(11) 2_555 5_555 yes
O1 Cd1 O2 85.84(14) 2_555 6_555 yes
O1 Cd1 O2 85.84(13) 3_555 4_555 yes
O1 Cd1 O2 85.67(14) 3_555 5_555 yes
O1 Cd1 O2 176.16(10) 3_555 6_555 yes
O2 Cd1 O2 91.57(12) 4_555 5_555 yes
O2 Cd1 O2 91.57(11) 4_555 6_555 yes
O2 Cd1 O2 91.57(14) 5_555 6_555 yes
O1 Cd1 O1 96.78(14) . 2_555 yes
O1 Cd1 O1 96.77(13) . 3_555 yes
O1 Cd1 O2 176.16(10) . 4_555 yes
O5 S2 O6 108.85(15) . . yes
O5 S2 O7 107.74(15) . . yes
O5 S2 O8 110.90(17) . . yes
O6 S2 O7 109.30(17) . . yes
O6 S2 O8 109.83(16) . . yes
O7 S2 O8 110.18(16) . . yes
O1 S1 O3 109.17(15) . . yes
O1 S1 O4 108.8(2) . . yes
O2 S1 O3 109.17(17) . . yes
O2 S1 O4 109.17(16) . . yes
O3 S1 O4 109.56(16) . . yes
O1 S1 O2 110.95(19) . . yes
Cd2 O5 S2 125.96(16) . . yes
Cd3 O6 S2 125.83(13) . . yes
Cd2 O6 S2 128.41(16) 3_565 . yes
Cd2 O7 S2 114.29(18) 5_565 . yes
Cd3 O7 S2 127.73(17) 4_665 . yes
Cd2 O10 S3 133.3(2) . . yes
Cd1 O1 S1 131.2(3) . . yes
Cd1 O2 S1 131.12(17) 4_554 . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O5 2.362(2) . yes
Cd2 O10 2.263(5) . yes
Cd2 O13 2.340(3) . yes
Cd2 O14 2.312(2) . yes
Cd2 O6 2.300(3) 2_665 yes
Cd2 O7 2.343(3) 5_564 yes
Cd3 O6 2.372(3) . yes
Cd3 O6 2.371(3) 2_665 yes
Cd3 O6 2.372(3) 3_565 yes
Cd3 O7 2.333(3) 4_664 yes
Cd3 O7 2.333(4) 5_564 yes
Cd3 O7 2.333(4) 6_554 yes
Cd1 O1 2.272(4) 3_555 yes
Cd1 O2 2.301(3) 4_555 yes
Cd1 O2 2.301(4) 5_555 yes
Cd1 O2 2.301(2) 6_555 yes
Cd1 O1 2.272(4) . yes
Cd1 O1 2.271(4) 2_555 yes
S2 O5 1.481(3) . yes
S2 O8 1.444(3) . yes
S2 O6 1.478(3) . yes
S2 O7 1.479(2) . yes
S3 O10 1.470(4) . yes
S1 O1 1.470(3) . yes
S1 O2 1.475(3) . yes
S1 O3 1.468(3) . yes
S1 O4 1.481(3) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Cd2 O5 S2 172.8(2) . . . no
O13 Cd2 O5 S2 70.33(19) . . . no
O14 Cd2 O5 S2 136.8(2) . . . no
O6 Cd2 O5 S2 -20.99(18) 2_665 . . no
O7 Cd2 O5 S2 -96.4(2) 5_564 . . no
O5 Cd2 O7 S2 150.11(18) 5_565 5_565 . no
O10 Cd2 O7 S2 74.5(2) 5_565 5_565 . no
O14 Cd2 O7 S2 -12.4(2) 5_565 5_565 . no
O5 Cd2 O10 S3 -120.9(3) . . . no
O13 Cd2 O10 S3 -37.7(3) . . . no
O14 Cd2 O10 S3 47.3(3) . . . no
O5 Cd2 O6 S2 144.6(2) 3_565 3_565 . no
O10 Cd2 O6 S2 -176.6(3) 3_565 3_565 . no
O13 Cd2 O6 S2 58.3(2) 3_565 3_565 . no
O14 Cd2 O6 S2 -27.4(2) 3_565 3_565 . no
O7 Cd2 O6 S2 -136.3(2) 4_664 3_565 . no
O6 Cd2 O7 S2 -119.32(17) 4_665 5_565 . no
O7 Cd2 O10 S3 160.0(3) 5_564 . . no
O6 Cd2 O10 S3 -161.2(2) 2_665 . . no
O1 Cd1 O1 S1 6.0(2) 2_555 . . no
O2 Cd1 O1 S1 -79.3(2) 6_555 . . no
O1 Cd1 O1 S1 103.6(2) 3_555 . . no
O2 Cd1 O1 S1 -171.2(2) 5_555 . . no
O8 S2 O7 Cd2 18.9(2) . . 5_565 no
O7 S2 O6 Cd2 -123.50(19) . . 3_565 no
O8 S2 O6 Cd2 -2.5(2) . . 3_565 no
O6 S2 O7 Cd2 139.68(15) . . 5_565 no
O6 S2 O5 Cd2 74.0(2) . . . no
O7 S2 O5 Cd2 -44.4(2) . . . no
O8 S2 O5 Cd2 -165.08(16) . . . no
O5 S2 O6 Cd2 119.07(19) . . 3_565 no
O5 S2 O7 Cd2 -102.19(17) . . 5_565 no
O2 S1 O1 Cd1 -40.0(3) . . . no
O3 S1 O1 Cd1 80.3(2) . . . no
O4 S1 O1 Cd1 -160.16(18) . . . no
O1 S1 O2 Cd1 -55.9(3) . . 4_554 no
O3 S1 O2 Cd1 -176.20(19) . . 4_554 no
O4 S1 O2 Cd1 64.1(2) . . 4_554 no
