#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:30:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179974 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026890.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_7026890
loop_
_publ_author_name
'Li, Pei-Xin'
'Zhang, Su-Yun'
'Mao, Jiang-Gao'
_publ_section_title
;
 Explorations of new quaternary phases in the Ln(III)-V(V)(d0)-Se(IV)-O
 (Ln = Nd, Eu, Gd, Tb) systems.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11560
_journal_page_last               11567
_journal_paper_doi               10.1039/c0dt00848f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'H2 Nd2 O17 Se4 V2'
_chemical_formula_weight         980.22
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.729(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.015(15)
_cell_length_b                   6.927(4)
_cell_length_c                   8.243(5)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      3.0017
_cell_volume                     1427.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5403
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    18.714
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.0300
_exptl_crystal_size_mid          0.0200
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.8305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                1297
_reflns_number_total             1624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00848f.txt
_cod_data_source_block           Nd2(V2O4)(SeO3)4.H2O-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7026890
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.218457(19) 0.57518(7) 0.29755(5) 0.00898(16) Uani 1 1 d .
Se1 Se 0.32458(3) 0.56806(13) 0.05451(10) 0.0082(2) Uani 1 1 d .
Se2 Se 0.10343(4) 0.58412(13) 0.52272(10) 0.0108(2) Uani 1 1 d .
V1 V 0.05035(6) 0.2187(2) 0.69545(19) 0.0118(4) Uani 1 1 d .
O1 O 0.2732(2) 0.4037(9) 0.0687(7) 0.0118(13) Uani 1 1 d .
O2 O 0.3007(3) 0.7306(9) 0.1880(7) 0.0133(14) Uani 1 1 d .
O3 O 0.3044(3) 0.6475(9) -0.1298(7) 0.0170(15) Uani 1 1 d .
O4 O 0.0777(3) 0.3544(10) 0.5082(8) 0.0182(16) Uani 1 1 d .
O5 O 0.1085(3) 0.6336(10) 0.3179(8) 0.0152(14) Uani 1 1 d .
O6 O 0.1689(2) 0.5357(9) 0.5503(7) 0.0127(14) Uani 1 1 d .
O7 O 0.0747(3) 0.0117(10) 0.6747(8) 0.0178(15) Uani 1 1 d .
O8 O -0.0165(2) 0.2091(9) 0.6101(7) 0.0135(14) Uani 1 1 d .
O1W O 0.0000 0.5761(16) 0.7500 0.024(2) Uani 1 2 d S
H1W H -0.001(5) 0.666(16) 0.661(13) 0.04(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O3 Nd1 O2 139.4(2) 7_565 4_545
O3 Nd1 O6 116.9(2) 7_565 .
O2 Nd1 O6 75.3(2) 4_545 .
O3 Nd1 O6 70.9(2) 7_565 6_565
O2 Nd1 O6 69.0(2) 4_545 6_565
O6 Nd1 O6 114.1(2) . 6_565
O3 Nd1 O2 68.8(2) 7_565 .
O2 Nd1 O2 126.95(18) 4_545 .
O6 Nd1 O2 141.9(2) . .
O6 Nd1 O2 103.4(2) 6_565 .
O3 Nd1 O1 63.4(2) 7_565 4
O2 Nd1 O1 150.62(19) 4_545 4
O6 Nd1 O1 76.66(19) . 4
O6 Nd1 O1 132.01(19) 6_565 4
O2 Nd1 O1 73.4(2) . 4
O3 Nd1 O1 123.8(2) 7_565 6_566
O2 Nd1 O1 96.5(2) 4_545 6_566
O6 Nd1 O1 62.9(2) . 6_566
O6 Nd1 O1 165.2(2) 6_565 6_566
O2 Nd1 O1 82.4(2) . 6_566
O1 Nd1 O1 62.6(2) 4 6_566
O3 Nd1 O1 93.9(2) 7_565 .
O2 Nd1 O1 72.68(19) 4_545 .
O6 Nd1 O1 146.6(2) . .
O6 Nd1 O1 62.0(2) 6_565 .
O2 Nd1 O1 59.28(19) . .
O1 Nd1 O1 132.51(16) 4 .
O1 Nd1 O1 111.6(2) 6_566 .
O3 Nd1 O3 138.76(12) 7_565 6_566
O2 Nd1 O3 65.6(2) 4_545 6_566
O6 Nd1 O3 99.6(2) . 6_566
O6 Nd1 O3 112.4(2) 6_565 6_566
O2 Nd1 O3 70.7(2) . 6_566
O1 Nd1 O3 111.2(2) 4 6_566
O1 Nd1 O3 56.19(19) 6_566 6_566
O1 Nd1 O3 58.36(19) . 6_566
O3 Nd1 O5 72.7(2) 7_565 .
O2 Nd1 O5 86.7(2) 4_545 .
O6 Nd1 O5 56.3(2) . .
O6 Nd1 O5 67.9(2) 6_565 .
O2 Nd1 O5 141.1(2) . .
O1 Nd1 O5 84.9(2) 4 .
O1 Nd1 O5 115.89(19) 6_566 .
O1 Nd1 O5 129.83(19) . .
O3 Nd1 O5 148.19(19) 6_566 .
O3 Nd1 Se1 81.33(16) 7_565 .
O2 Nd1 Se1 100.04(15) 4_545 .
O6 Nd1 Se1 157.31(15) . .
O6 Nd1 Se1 83.69(15) 6_565 .
O2 Nd1 Se1 29.05(14) . .
O1 Nd1 Se1 102.46(14) 4 .
O1 Nd1 Se1 96.20(14) 6_566 .
O1 Nd1 Se1 30.30(13) . .
O3 Nd1 Se1 59.18(14) 6_566 .
O5 Nd1 Se1 146.36(13) . .
O3 Nd1 Se2 96.06(16) 7_565 .
O2 Nd1 Se2 79.85(15) 4_545 .
O6 Nd1 Se2 26.65(15) . .
O6 Nd1 Se2 92.47(15) 6_565 .
O2 Nd1 Se2 152.26(14) . .
O1 Nd1 Se2 79.04(14) 4 .
O1 Nd1 Se2 87.89(14) 6_566 .
O1 Nd1 Se2 147.61(13) . .
O3 Nd1 Se2 124.00(14) 6_566 .
O5 Nd1 Se2 29.63(13) . .
Se1 Nd1 Se2 175.90(2) . .
O3 Se1 O2 105.5(3) . .
O3 Se1 O1 94.2(3) . .
O2 Se1 O1 96.7(3) . .
O3 Se1 Nd1 108.2(2) . .
O2 Se1 Nd1 46.1(2) . .
O1 Se1 Nd1 50.8(2) . .
O6 Se2 O4 100.7(3) . .
O6 Se2 O5 94.1(3) . .
O4 Se2 O5 98.8(3) . .
O6 Se2 Nd1 41.3(2) . .
O4 Se2 Nd1 105.1(2) . .
O5 Se2 Nd1 52.8(2) . .
O7 V1 O8 106.5(3) . .
O7 V1 O8 104.6(3) . 2_556
O8 V1 O8 83.8(3) . 2_556
O7 V1 O4 102.0(3) . .
O8 V1 O4 93.0(3) . .
O8 V1 O4 153.0(3) 2_556 .
O7 V1 O5 103.9(3) . 6_566
O8 V1 O5 149.5(3) . 6_566
O8 V1 O5 85.8(3) 2_556 6_566
O4 V1 O5 83.5(3) . 6_566
O7 V1 V1 113.9(3) . 2_556
O8 V1 V1 42.6(2) . 2_556
O8 V1 V1 41.4(2) 2_556 2_556
O4 V1 V1 128.1(2) . 2_556
O5 V1 V1 119.9(2) 6_566 2_556
Se1 O1 Nd1 124.8(3) . 4_545
Se1 O1 Nd1 106.3(3) . 6_565
Nd1 O1 Nd1 117.4(2) 4_545 6_565
Se1 O1 Nd1 98.9(3) . .
Nd1 O1 Nd1 97.5(2) 4_545 .
Nd1 O1 Nd1 108.5(2) 6_565 .
Se1 O2 Nd1 139.1(3) . 4
Se1 O2 Nd1 104.9(3) . .
Nd1 O2 Nd1 103.7(2) 4 .
Se1 O3 Nd1 146.6(4) . 7_565
Se1 O3 Nd1 103.2(3) . 6_565
Nd1 O3 Nd1 98.8(2) 7_565 6_565
Se2 O4 V1 122.1(4) . .
Se2 O5 V1 120.9(3) . 6_565
Se2 O5 Nd1 97.5(3) . .
V1 O5 Nd1 137.6(3) 6_565 .
Se2 O6 Nd1 112.1(3) . .
Se2 O6 Nd1 129.4(3) . 6_566
Nd1 O6 Nd1 118.5(3) . 6_566
V1 O8 V1 96.1(3) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.426(6) 7_565
Nd1 O2 2.439(6) 4_545
Nd1 O6 2.471(6) .
Nd1 O6 2.476(6) 6_565
Nd1 O2 2.515(6) .
Nd1 O1 2.534(6) 4
Nd1 O1 2.590(6) 6_566
Nd1 O1 2.647(6) .
Nd1 O3 2.699(7) 6_566
Nd1 O5 2.790(7) .
Nd1 Se1 3.3741(18) .
Nd1 Se2 3.4713(19) .
Se1 O3 1.679(6) .
Se1 O2 1.695(6) .
Se1 O1 1.723(6) .
Se2 O6 1.680(6) .
Se2 O4 1.720(7) .
Se2 O5 1.731(6) .
V1 O7 1.569(7) .
V1 O8 1.795(6) .
V1 O8 1.837(6) 2_556
V1 O4 1.949(7) .
V1 O5 2.023(7) 6_566
V1 V1 2.700(3) 2_556
O1 Nd1 2.534(6) 4_545
O1 Nd1 2.590(6) 6_565
O2 Nd1 2.439(6) 4
O3 Nd1 2.426(6) 7_565
O3 Nd1 2.699(7) 6_565
O5 V1 2.023(7) 6_565
O6 Nd1 2.476(6) 6_566
O8 V1 1.837(6) 2_556
