##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'Jana2000 Version : 05/12/2003'
_journal_date_recd_electronic     2007-03-13
_journal_date_accepted     2007-04-09
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2007
_journal_volume     63
_journal_issue      7
_journal_page_first     i37
_journal_page_last     i39
_journal_paper_category     FI
_journal_coeditor_code     BC3043
_publ_contact_author_name     'Shpanchenko, Roman'
_publ_contact_author_address
;
Department of Chemistry
Moscow State University
Leninskie Gory
119992 Moscow
Russian Federation
;
_publ_contact_author_email     shpanchenko@icr.chem.msu.ru
_publ_contact_author_fax     0E*****
_publ_contact_author_phone     0E*****
_publ_section_title
;
The high-pressure form of cadmium vanadate, CdV₂O₆
;
loop_
    _publ_author_name
    _publ_author_address
    'Belik, Alexei A.'
;
National Institute for Materials Science (NIMS)
Tsukuba 305-0044
Japan
;
    'Mironov, Andrei V.'
;
Department of Chemistry
Moscow State University
119992 Moscow
Russian Federation
;
    'Shpanchenko, Roman V.'
;
Department of Chemistry
Moscow State University
119992 Moscow
Russian Federation
;
    'Takayama-Muromachi, Eiji'
;
National Institute for Materials Science (NIMS)
Tsukuba 305-0044
Japan
;
_publ_section_synopsis
;
A new columbite-type modification of CdV₂O₆ has been synthesized at high
pressure.
;
data_I
_chemical_name_systematic
;
cadmium divanadium hexaoxide
;
_chemical_name_common     'cadmium vanadate'
_chemical_formula_moiety     'Cd O6 V2'
_chemical_formula_sum     'Cd O6 V2'
_chemical_formula_structural     'Cd V2 O6'
_chemical_formula_analytical     ?
_chemical_formula_iupac     'Cd V2 O6'
_chemical_formula_weight     310.29
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a b'
_symmetry_space_group_name_Hall     '-P 2bc 2n'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2+z
    3 x,1/2+y,1/2-z
    4 1/2-x,y,-z
    5 -x,-y,-z
    6 1/2+x,1/2-y,1/2-z
    7 -x,1/2-y,1/2+z
    8 1/2+x,-y,z
_cell_length_a     4.9495(6)
_cell_length_b     5.6949(7)
_cell_length_c     14.1692(17)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     399.39(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     23
_cell_measurement_theta_min     18.51
_cell_measurement_theta_max     24.15
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_crystal_description     plate
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.215
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.06
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     5.1587
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     568
_exptl_absorpt_coefficient_mu     9.79
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_process_details     '(JANA2000; Petříček & Dušek, 2000)'
_exptl_absorpt_correction_T_min     0.314
_exptl_absorpt_correction_T_max     0.565
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'X-ray sealed tube'
_diffrn_radiation_monochromator     'equatorial mounted graphite'
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4388
_diffrn_reflns_av_R_equivalents     0.0195
_diffrn_reflns_av_sigmaI/netI     0.0177
_diffrn_reflns_theta_min     2.88
_diffrn_reflns_theta_max     45.95
_diffrn_reflns_theta_full     45.95
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -3
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     28
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     2
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0.0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    4 0 6
    2 2 0
_refine_special_details
; ?
;
_reflns_number_total     1727
_reflns_number_gt     1349
_reflns_threshold_expression     I>3σ(I)
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0162
_refine_ls_R_factor_gt     0.0162
_refine_ls_wR_factor_gt     0.0282
_refine_ls_wR_factor_ref     0.0282
_refine_ls_goodness_of_fit_ref     1.19
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1349
_refine_ls_number_parameters     43
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.000324F²]'
_refine_ls_shift/su_max     0.0016
_refine_ls_shift/su_mean     0.0001
_refine_diff_density_max     0.58
_refine_diff_density_min     -0.49
_refine_ls_extinction_method
                        'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef     0.099926
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Cd -0.808 1.202 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    V 0.301 0.529 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
_computing_data_collection     'CAD-4 Manual (Enraf--Nonius, 1988)'
_computing_cell_refinement     'CAD-4 Manual'
_computing_data_reduction     'JANA2000 (Petříček & Dušek, 2000)'
_computing_structure_solution     'SIR2002 (Burla et al.,  2000)'
_computing_structure_refinement     'JANA2000'
_computing_molecular_graphics     'ATOMS for Windows (Dowty, 1998)'
_computing_publication_material     'JANA2000'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd 0.75 0.77230(3) 1.0 0.00857(4) Uani d . 1 . .
    V V 0.72263(5) 0.31327(4) 0.833072(15) 0.00574(4) Uani d . 1 . .
    O O1 0.5083(2) 0.57752(18) 0.89624(6) 0.00838(19) Uani d . 1 . .
    O O2 0.3843(2) 0.35145(19) 0.75452(6) 0.00830(18) Uani d . 1 . .
    O O3 0.6127(2) 0.11338(19) 0.90865(7) 0.00938(19) Uani d . 1 . .
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
    _atom_site_aniso_type_symbol
    Cd 0.00772(6) 0.01005(7) 0.00793(6) 0 -0.00074(3) 0 Cd
    V 0.00534(7) 0.00615(7) 0.00572(8) 0.00057(5) 0.00023(5) -0.00066(5) V
    O1 0.0076(3) 0.0088(4) 0.0087(3) 0.0021(3) -0.0022(3) -0.0020(3) O
    O2 0.0076(3) 0.0093(3) 0.0080(3) -0.0002(3) -0.0023(3) -0.0010(3) O
    O3 0.0086(3) 0.0098(4) 0.0097(3) -0.0001(3) 0.0011(3) 0.0018(3) O
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd O1 . . 2.1961(10) yes
    Cd O1 . 4_657 2.1961(10) no
    Cd O3 . 1_565 2.4311(10) yes
    Cd O3 . 5_667 2.3071(10) yes
    Cd O3 . 8_565 2.3071(10) no
    Cd O3 . 4_667 2.4311(10) no
    V O1 . . 2.0472(10) yes
    V O1 . 8_565 1.7853(10) yes
    V O2 . . 2.0225(10) yes
    V O2 . 6_556 1.7494(10) yes
    V O2 . 8_565 2.3505(10) yes
    V O3 . . 1.6548(10) yes
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cd O1 . . 4_657 119.32(4) ?
    O1 Cd O3 . . 1_565 83.97(4) ?
    O1 Cd O3 . . 5_667 95.41(4) ?
    O1 Cd O3 . . 8_565 101.00(3) ?
    O1 Cd O3 . . 4_667 155.82(4) ?
    O1 Cd O1 4_657 . . 119.32(4) ?
    O1 Cd O3 4_657 . 1_565 155.82(4) ?
    O1 Cd O3 4_657 . 5_667 101.00(3) ?
    O1 Cd O3 4_657 . 8_565 95.41(4) ?
    O1 Cd O3 4_657 . 4_667 83.97(4) ?
    O3 Cd O3 1_565 . 5_667 81.71(3) ?
    O3 Cd O3 1_565 . 8_565 72.14(3) ?
    O3 Cd O3 1_565 . 4_667 73.93(3) ?
    O3 Cd O3 5_667 . 1_565 81.71(3) ?
    O3 Cd O3 5_667 . 8_565 147.22(4) ?
    O3 Cd O3 5_667 . 4_667 72.14(3) ?
    O3 Cd O3 8_565 . 1_565 72.14(3) ?
    O3 Cd O3 8_565 . 5_667 147.22(4) ?
    O3 Cd O3 8_565 . 4_667 81.71(3) ?
    O3 Cd O3 4_667 . 1_565 73.93(3) ?
    O3 Cd O3 4_667 . 5_667 72.14(3) ?
    O3 Cd O3 4_667 . 8_565 81.71(3) ?
    O1 V O1 . . 8_565 86.28(4) ?
    O1 V O2 . . . 74.49(4) ?
    O1 V O2 . . 6_556 160.28(4) ?
    O1 V O2 . . 8_565 77.66(4) ?
    O1 V O3 . . . 93.01(5) ?
    O1 V O1 8_565 . . 86.28(4) ?
    O1 V O2 8_565 . . 153.41(5) ?
    O1 V O2 8_565 . 6_556 100.38(5) ?
    O1 V O2 8_565 . 8_565 71.63(4) ?
    O1 V O3 8_565 . . 100.11(5) ?
    O2 V O2 . . 6_556 92.63(4) ?
    O2 V O2 . . 8_565 86.21(4) ?
    O2 V O3 . . . 99.09(5) ?
    O2 V O2 6_556 . . 92.63(4) ?
    O2 V O2 6_556 . 8_565 86.79(4) ?
    O2 V O3 6_556 . . 103.92(5) ?
    O2 V O2 8_565 . . 86.21(4) ?
    O2 V O2 8_565 . 6_556 86.79(4) ?
    O2 V O3 8_565 . . 167.72(4) ?
