#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009100.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_2009100
loop_
_publ_author_name
'El Ammari, L.'
'Azrour, M.'
'Depmeier, W.'
'Hesse, K.-F.'
'Elouadi, B.'
_publ_section_title
;
 Cadmium sodium trivanadate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1746
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Cd3.23 Na1.41 V0.36 (V O4)3 '
_chemical_formula_sum            'Cd3.23 Na1.41 O12 V3.36'
_chemical_formula_weight         758.69
_chemical_name_systematic
;
Cadmium sodium trivanadate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.564(4)
_cell_length_b                   13.452(4)
_cell_length_c                   7.021(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     1086.2(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4076
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Stoe & Cie, 1987)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    4.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1375
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.101
_refine_ls_extinction_coef       0.00096(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.0202P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_ref         0.063
_reflns_number_total             1586
_[local]_cod_data_source_file    br1215.cif
_[local]_cod_data_source_block   BR1215
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2009100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0641(6) 0.0153(3) 0.0198(4) 0.0009(3) -0.0114(4) -0.0004(2)
Na1 0.0641(6) 0.0153(3) 0.0198(4) 0.0009(3) -0.0114(4) -0.0004(2)
Cd2 0.0205(12) 0.123(3) 0.0182(14) 0.000 0.0053(10) 0.000
Na2 0.0205(12) 0.123(3) 0.0182(14) 0.000 0.0053(10) 0.000
Cd3 0.0218(2) 0.0187(2) 0.0140(2) -0.00348(10) 0.00712(12) 0.00134(10)
V3 0.0218(2) 0.0187(2) 0.0140(2) -0.00348(10) 0.00712(12) 0.00134(10)
Cd4 0.0161(2) 0.0152(2) 0.0238(2) 0.000 0.0080(2) 0.000
V1 0.0144(3) 0.0191(3) 0.0139(3) -0.0019(2) 0.0018(2) 0.0040(2)
V2 0.0259(4) 0.0143(4) 0.0136(4) 0.000 0.0020(4) 0.000
O1 0.0231(14) 0.0295(13) 0.031(2) -0.0040(11) 0.0085(13) 0.0071(12)
O2 0.0280(14) 0.0279(14) 0.0188(14) 0.0092(11) 0.0053(12) 0.0061(10)
O3 0.036(2) 0.039(2) 0.017(2) -0.0027(13) 0.0049(14) 0.0004(12)
O4 0.0179(13) 0.0188(12) 0.061(2) -0.0009(10) 0.0090(14) 0.0113(13)
O5 0.0222(13) 0.0340(15) 0.0172(14) -0.0016(11) 0.0041(11) 0.0047(12)
O6 0.044(2) 0.0260(15) 0.044(2) -0.0129(14) 0.004(2) 0.0128(14)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.0000 0.5000 0.5000 0.0421(3) Uani d SP 0.550(3) Cd
Na1 0.0000 0.5000 0.5000 0.0421(3) Uani d SP 0.450(3) Na
Cd2 0.0000 0.9859(3) 0.7500 0.0548(13) Uani d SP 0.041(4) Cd
Na2 0.0000 0.9859(3) 0.7500 0.0548(13) Uani d SP 0.959(4) Na
Cd3 0.71699(3) 0.65529(2) 0.63663(4) 0.01820(12) Uani d P 0.819(3) Cd
V3 0.71699(3) 0.65529(2) 0.63663(4) 0.01820(12) Uani d P 0.181(4) V
Cd4 0.0000 0.27268(3) 0.7500 0.01838(12) Uani d S 1 Cd
V1 0.72895(5) 0.60904(5) 0.12732(9) 0.01706(15) Uani d . 1 V
V2 0.0000 0.70621(6) 0.7500 0.0198(2) Uani d S 1 V
O1 0.6547(3) 0.5000(2) 0.1060(5) 0.0287(6) Uani d . 1 O
O2 0.6600(3) 0.6694(2) -0.1066(5) 0.0262(6) Uani d . 1 O
O3 0.7170(3) 0.6784(2) 0.3205(5) 0.0324(7) Uani d . 1 O
O4 0.8757(2) 0.5906(2) 0.1883(6) 0.0347(8) Uani d . 1 O
O5 -0.0422(3) 0.7771(2) 0.5282(5) 0.0257(6) Uani d . 1 O
O6 -0.1014(3) 0.6237(2) 0.7610(6) 0.0423(9) Uani d . 1 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0080 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'
V V 0.3005 0.5294 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 M1 O6 2_564 6_557 180.0 no
O6 M1 O4 2_564 5_666 104.75(11) no
O6 M1 O4 6_557 5_666 75.25(11) no
O6 M1 O4 2_564 1_455 75.25(11) no
O6 M1 O4 6_557 1_455 104.75(11) no
O4 M1 O4 5_666 1_455 180.0 no
O6 M1 O4 2_564 2_465 77.04(13) no
O6 M1 O4 6_557 2_465 102.96(13) no
O4 M1 O4 5_666 2_465 67.94(11) no
O4 M1 O4 1_455 2_465 112.06(11) no
O6 M1 O4 2_564 6_656 102.96(13) no
O6 M1 O4 6_557 6_656 77.04(13) no
O4 M1 O4 5_666 6_656 112.06(11) no
O4 M1 O4 1_455 6_656 67.94(11) no
O4 M1 O4 2_465 6_656 180.0 no
O6 M1 O6 2_564 . 124.73(15) no
O6 M1 O6 6_557 . 55.27(15) no
O4 M1 O6 5_666 . 90.29(11) no
O4 M1 O6 1_455 . 89.71(11) no
O4 M1 O6 2_465 . 59.90(8) no
O4 M1 O6 6_656 . 120.10(8) no
O6 M1 O6 2_564 5_566 55.27(15) no
O6 M1 O6 6_557 5_566 124.73(15) no
O4 M1 O6 5_666 5_566 89.71(11) no
O4 M1 O6 1_455 5_566 90.29(11) no
O4 M1 O6 2_465 5_566 120.10(8) no
O4 M1 O6 6_656 5_566 59.90(8) no
O6 M1 O6 . 5_566 180.0 no
O6 M3 O2 1_655 1_556 109.23(14) no
O6 M3 O1 1_655 2_565 97.46(11) no
O2 M3 O1 1_556 2_565 86.69(11) no
O6 M3 O5 1_655 7_566 164.73(11) no
O2 M3 O5 1_556 7_566 79.17(11) no
O1 M3 O5 2_565 7_566 95.72(11) no
O6 M3 O3 1_655 . 90.38(14) no
O2 M3 O3 1_556 . 158.35(12) no
O1 M3 O3 2_565 . 100.14(12) no
O5 M3 O3 7_566 . 79.72(12) no
O6 M3 O3 1_655 7_666 82.74(12) no
O2 M3 O3 1_556 7_666 91.56(11) no
O1 M3 O3 2_565 7_666 178.20(12) no
O5 M3 O3 7_566 7_666 84.33(11) no
O3 M3 O3 . 7_666 81.65(12) no
O2 M4 O2 8_546 3_446 106.2(2) no
O2 M4 O5 8_546 2_565 74.93(11) no
O2 M4 O5 3_446 2_565 85.04(11) no
O2 M4 O5 8_546 5_566 85.04(11) no
O2 M4 O5 3_446 5_566 74.93(11) no
O5 M4 O5 2_565 5_566 146.46(14) no
O2 M4 O4 8_546 5_666 162.08(11) no
O2 M4 O4 3_446 5_666 89.60(11) no
O5 M4 O4 2_565 5_666 115.68(13) no
O5 M4 O4 5_566 5_666 91.18(12) no
O2 M4 O4 8_546 2_465 89.60(11) no
O2 M4 O4 3_446 2_465 162.08(11) no
O5 M4 O4 2_565 2_465 91.18(12) no
O5 M4 O4 5_566 2_465 115.68(12) no
O4 M4 O4 5_666 2_465 76.25(14) no
O3 V1 O1 . . 108.6(2) yes
O3 V1 O2 . . 109.25(15) yes
O1 V1 O2 . . 105.9(2) yes
O3 V1 O4 . . 107.9(2) yes
O1 V1 O4 . . 112.75(14) yes
O2 V1 O4 . . 112.3(2) yes
O6 V2 O6 . 6_557 99.3(3) yes
O6 V2 O5 . 6_557 106.4(2) yes
O6 V2 O5 6_557 6_557 115.9(2) yes
O6 V2 O5 . . 115.9(2) yes
O6 V2 O5 6_557 . 106.4(2) yes
O5 V2 O5 6_557 . 112.6(2) yes
O6 V2 O3 . 4_465 165.87(13) no
O6 V2 O3 6_557 4_465 72.54(15) no
O5 V2 O3 6_557 4_465 68.59(12) no
O5 V2 O3 . 4_465 77.93(12) no
O6 V2 O3 . 7_566 72.54(15) no
O6 V2 O3 6_557 7_566 165.87(13) no
O5 V2 O3 6_557 7_566 77.93(12) no
O5 V2 O3 . 7_566 68.59(12) no
O3 V2 O3 4_465 7_566 117.69(13) no
O1 M2 O1 8_556 3_456 171.2(2) no
O1 M2 O1 8_556 7_566 88.87(10) no
O1 M2 O1 3_456 7_566 90.47(10) no
O1 M2 O1 8_556 4_465 90.47(10) no
O1 M2 O1 3_456 4_465 88.87(10) no
O1 M2 O1 7_566 4_465 171.5(2) no
O1 M2 O2 8_556 3_456 114.27(15) no
O1 M2 O2 3_456 3_456 57.76(10) no
O1 M2 O2 7_566 3_456 108.30(13) no
O1 M2 O2 4_465 3_456 64.33(11) no
O1 M2 O2 8_556 8_556 57.76(10) no
O1 M2 O2 3_456 8_556 114.27(15) no
O1 M2 O2 7_566 8_556 64.33(11) no
O1 M2 O2 4_465 8_556 108.30(13) no
O2 M2 O2 3_456 8_556 73.72(14) no
O1 M2 O5 8_556 . 70.28(11) no
O1 M2 O5 3_456 . 118.29(15) no
O1 M2 O5 7_566 . 105.07(13) no
O1 M2 O5 4_465 . 82.70(11) no
O2 M2 O5 3_456 . 146.34(8) no
O2 M2 O5 8_556 . 126.45(8) no
O1 M2 O5 8_556 6_557 118.29(15) no
O1 M2 O5 3_456 6_557 70.28(11) no
O1 M2 O5 7_566 6_557 82.70(11) no
O1 M2 O5 4_465 6_557 105.07(13) no
O2 M2 O5 3_456 6_557 126.45(8) no
O2 M2 O5 8_556 6_557 146.34(8) no
O5 M2 O5 . 6_557 53.91(12) no
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
M1 O6 2_564 2.342(3) yes
M1 O6 6_557 2.342(3) yes
M1 O4 5_666 2.442(3) yes
M1 O4 1_455 2.442(3) yes
M1 O4 2_465 2.709(4) yes
M1 O4 6_656 2.709(4) yes
M1 O6 . 3.103(4) no
M1 O6 5_566 3.103(4) no
M2 O1 8_556 2.480(3) yes
M2 O1 3_456 2.480(3) yes
M2 O1 7_566 2.534(3) yes
M2 O1 4_465 2.534(3) yes
M2 O2 3_456 3.085(4) yes
M2 O2 8_556 3.085(4) yes
M2 O5 . 3.152(5) yes
M2 O5 6_557 3.152(5) yes
M3 O6 1_655 2.132(4) yes
M3 O2 1_556 2.200(3) yes
M3 O1 2_565 2.211(3) yes
M3 O5 7_566 2.223(3) yes
M3 O3 . 2.241(3) yes
M3 O3 7_666 2.363(3) yes
M4 O2 8_546 2.314(3) yes
M4 O2 3_446 2.314(3) yes
M4 O5 2_565 2.319(3) yes
M4 O5 5_566 2.319(3) yes
M4 O4 5_666 2.338(3) yes
M4 O4 2_465 2.338(3) yes
V1 O3 . 1.702(3) yes
V1 O1 . 1.712(3) yes
V1 O2 . 1.721(3) yes
V1 O4 . 1.734(3) yes
V2 O6 . 1.715(3) yes
V2 O6 6_557 1.715(3) yes
V2 O5 6_557 1.717(3) yes
V2 O5 . 1.717(3) yes
V2 O3 4_465 3.000(4) no
V2 O3 7_566 3.000(3) no