#------------------------------------------------------------------------------
#$Date: 2016-08-19 08:05:30 +0200 (vie 19 de ago de 2016) $
#$Revision: 185892 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/63/7226305.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_7226305
loop_
_publ_author_name
'Qian, Cheng'
'Kong, Fang'
'Mao, Jianggao'
_publ_section_title
;
 A Series of New Silver Selenites with d0-TM Cations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17867G
_journal_year                    2016
_chemical_formula_sum            'Ag O7 Se2 Ta'
_chemical_formula_weight         558.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   no
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7921(11)
_cell_length_b                   7.8283(7)
_cell_length_c                   7.2717(6)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3070
_cell_measurement_theta_min      3.3715
_cell_volume                     614.34(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       SuperNova
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1996
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    32.821
_exptl_absorpt_correction_T_max  0.161
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.830
_refine_diff_density_min         -3.224
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         361
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_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)+(0.0336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                323
_reflns_number_total             361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra17867g2.cif
_cod_data_source_block           AgTaO(SeO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7226305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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
Ag1 Ag 0.0000 0.5000 0.0000 0.0258(4) Uani 1 4 d S
NB1 Ta 0.0000 0.0000 0.5000 0.0060(3) Uani 1 4 d S
Se1 Se -0.20927(13) 0.25986(12) 0.2500 0.0078(3) Uani 1 2 d S
O1 O -0.1486(8) 0.4524(10) 0.2500 0.0182(19) Uani 1 2 d S
O2 O -0.1308(5) 0.1686(8) 0.4341(8) 0.0147(12) Uani 1 1 d .
O3 O 0.0000 0.0832(14) 0.7500 0.010(2) Uani 1 4 d SU
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0243(9) 0.0338(10) 0.0192(8) 0.0135(6) 0.000 0.000
NB1 0.0089(4) 0.0056(4) 0.0036(4) 0.0017(2) 0.000 0.000
Se1 0.0113(7) 0.0071(6) 0.0048(6) 0.000 0.000 0.0036(4)
O1 0.033(5) 0.007(4) 0.015(4) 0.000 0.000 -0.008(4)
O2 0.020(3) 0.015(3) 0.009(3) 0.002(3) 0.002(3) 0.011(3)
O3 0.011(3) 0.011(3) 0.009(3) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
O1 Ag1 O1 180.0(4) 3_565 11
O1 Ag1 O1 98.3(3) 3_565 .
O1 Ag1 O1 81.7(3) 11 .
O1 Ag1 O1 81.7(3) 3_565 9_565
O1 Ag1 O1 98.3(3) 11 9_565
O1 Ag1 O1 180.0(4) . 9_565
O3 NB1 O3 180.000(1) 9_556 .
O3 NB1 O2 90.2(3) 9_556 3_556
O3 NB1 O2 89.8(3) . 3_556
O3 NB1 O2 89.8(3) 9_556 .
O3 NB1 O2 90.2(3) . .
O2 NB1 O2 89.7(3) 3_556 .
O3 NB1 O2 89.8(3) 9_556 11
O3 NB1 O2 90.2(3) . 11
O2 NB1 O2 180.0 3_556 11
O2 NB1 O2 90.3(3) . 11
O3 NB1 O2 90.2(3) 9_556 9_556
O3 NB1 O2 89.8(3) . 9_556
O2 NB1 O2 90.3(3) 3_556 9_556
O2 NB1 O2 180.0(3) . 9_556
O2 NB1 O2 89.7(3) 11 9_556
O1 Se1 O2 100.5(3) . .
O1 Se1 O2 100.5(3) . 10_556
O2 Se1 O2 100.8(4) . 10_556
Se1 O1 Ag1 113.6(3) . 2_565
Se1 O1 Ag1 113.6(3) . .
Ag1 O1 Ag1 95.7(3) 2_565 .
Se1 O2 NB1 143.5(3) . .
NB1 O3 NB1 140.6(6) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.453(6) 3_565
Ag1 O1 2.453(6) 11
Ag1 O1 2.453(6) .
Ag1 O1 2.453(6) 9_565
NB1 O3 1.931(4) 9_556
NB1 O3 1.931(4) .
NB1 O2 1.992(5) 3_556
NB1 O2 1.992(5) .
NB1 O2 1.992(5) 11
NB1 O2 1.992(5) 9_556
Se1 O1 1.643(8) .
Se1 O2 1.737(6) .
Se1 O2 1.737(6) 10_556
O1 Ag1 2.453(6) 2_565
O3 NB1 1.931(4) 2
