#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343180.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_4343180
loop_
_publ_author_name
'Cao, Xue-Li'
'Hu, Chun-Li'
'Kong, Fang'
'Mao, Jiang-Gao'
_publ_section_title
;
 Cs(TaO2)3(SeO3)2 and Cs(TiOF)3(SeO3)2: Structural and Second Harmonic
 Generation Changes Induced by the Different d(0)-TM Coordination
 Octahedra.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3875
_journal_page_last               3882
_journal_paper_doi               10.1021/acs.inorgchem.5b00052
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cs O12 Se2 Ta3'
_chemical_formula_weight         1025.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.5153(4)
_cell_length_b                   5.5153(4)
_cell_length_c                   10.571(2)
_cell_measurement_reflns_used    701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2717
_cell_measurement_theta_min      3.8474
_cell_volume                     278.47(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1777
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    39.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25470
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.536
_refine_diff_density_min         -2.802
_refine_diff_density_rms         0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0423
_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)+(0.0669P)²+4.2482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                231
_reflns_number_total             254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00052_si_002.cif
_cod_data_source_block           Cs(TaO2)3(SeO3)2
_cod_original_sg_symbol_H-M      p-3m1
_cod_database_code               4343180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
Cs1 Cs 0.0000 0.0000 0.5000 0.0212(7) Uani 1 12 d S
Ta1 Ta 0.3333 0.6667 0.19956(11) 0.0079(5) Uani 1 6 d S
Ta2 Ta 1.0000 1.0000 0.0000 0.0068(5) Uani 1 12 d S
Se1 Se 0.6667 0.3333 0.2527(3) 0.0114(7) Uani 1 6 d S
O1 O 0.5066(12) 0.4934(12) 0.3253(12) 0.013(3) Uani 1 2 d S
O2 O 0.668(2) 0.8339(10) 0.1087(12) 0.013(3) Uani 1 2 d S
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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 Cs1 O1 180.0 7_666 1_445
O1 Cs1 O1 47.0(4) 7_666 9_556
O1 Cs1 O1 133.0(4) 1_445 9_556
O1 Cs1 O1 133.0(4) 7_666 3
O1 Cs1 O1 47.0(4) 1_445 3
O1 Cs1 O1 180.0 9_556 3
O1 Cs1 O1 51.2(4) 7_666 8_556
O1 Cs1 O1 128.8(4) 1_445 8_556
O1 Cs1 O1 92.1(3) 9_556 8_556
O1 Cs1 O1 87.9(3) 3 8_556
O1 Cs1 O1 128.8(4) 7_666 2
O1 Cs1 O1 51.2(4) 1_445 2
O1 Cs1 O1 87.9(3) 9_556 2
O1 Cs1 O1 92.1(3) 3 2
O1 Cs1 O1 180.000(1) 8_556 2
O1 Cs1 O1 112.4(4) 7_666 7_556
O1 Cs1 O1 67.6(4) 1_445 7_556
O1 Cs1 O1 92.1(3) 9_556 7_556
O1 Cs1 O1 87.9(3) 3 7_556
O1 Cs1 O1 92.1(3) 8_556 7_556
O1 Cs1 O1 87.9(3) 2 7_556
O1 Cs1 O1 67.6(4) 7_666 .
O1 Cs1 O1 112.4(4) 1_445 .
O1 Cs1 O1 87.9(3) 9_556 .
O1 Cs1 O1 92.1(3) 3 .
O1 Cs1 O1 87.9(3) 8_556 .
O1 Cs1 O1 92.1(3) 2 .
O1 Cs1 O1 180.000(1) 7_556 .
O1 Cs1 O1 92.1(3) 7_666 9_546
O1 Cs1 O1 87.9(3) 1_445 9_546
O1 Cs1 O1 112.4(4) 9_556 9_546
O1 Cs1 O1 67.6(4) 3 9_546
O1 Cs1 O1 47.0(4) 8_556 9_546
O1 Cs1 O1 133.0(4) 2 9_546
O1 Cs1 O1 51.2(4) 7_556 9_546
O1 Cs1 O1 128.8(4) . 9_546
O1 Cs1 O1 92.1(3) 7_666 8_456
O1 Cs1 O1 87.9(3) 1_445 8_456
O1 Cs1 O1 51.2(4) 9_556 8_456
O1 Cs1 O1 128.8(4) 3 8_456
O1 Cs1 O1 112.4(4) 8_556 8_456
O1 Cs1 O1 67.6(4) 2 8_456
O1 Cs1 O1 47.0(4) 7_556 8_456
O1 Cs1 O1 133.0(4) . 8_456
O1 Cs1 O1 92.1(3) 9_546 8_456
O1 Cs1 O1 87.9(3) 7_666 3_565
O1 Cs1 O1 92.1(3) 1_445 3_565
O1 Cs1 O1 67.6(4) 9_556 3_565
O1 Cs1 O1 112.4(4) 3 3_565
O1 Cs1 O1 133.0(4) 8_556 3_565
O1 Cs1 O1 47.0(4) 2 3_565
O1 Cs1 O1 128.8(4) 7_556 3_565
O1 Cs1 O1 51.2(4) . 3_565
O1 Cs1 O1 180.000(1) 9_546 3_565
O1 Cs1 O1 87.9(3) 8_456 3_565
O1 Cs1 O1 87.9(3) 7_666 2_655
O1 Cs1 O1 92.1(3) 1_445 2_655
O1 Cs1 O1 128.8(4) 9_556 2_655
O1 Cs1 O1 51.2(4) 3 2_655
O1 Cs1 O1 67.6(4) 8_556 2_655
O1 Cs1 O1 112.4(4) 2 2_655
O1 Cs1 O1 133.0(4) 7_556 2_655
O1 Cs1 O1 47.0(4) . 2_655
O1 Cs1 O1 87.9(3) 9_546 2_655
O1 Cs1 O1 180.000(1) 8_456 2_655
O1 Cs1 O1 92.1(3) 3_565 2_655
O2 Ta1 O2 95.8(5) 2_665 3_565
O2 Ta1 O2 95.8(5) 2_665 .
O2 Ta1 O2 95.8(5) 3_565 .
O2 Ta1 O1 89.4(3) 2_665 2_665
O2 Ta1 O1 172.2(5) 3_565 2_665
O2 Ta1 O1 89.4(3) . 2_665
O2 Ta1 O1 89.4(3) 2_665 3_565
O2 Ta1 O1 89.4(3) 3_565 3_565
O2 Ta1 O1 172.2(5) . 3_565
O1 Ta1 O1 84.9(5) 2_665 3_565
O2 Ta1 O1 172.2(5) 2_665 .
O2 Ta1 O1 89.4(3) 3_565 .
O2 Ta1 O1 89.4(3) . .
O1 Ta1 O1 84.9(5) 2_665 .
O1 Ta1 O1 84.9(5) 3_565 .
O2 Ta1 Cs1 131.9(2) 2_665 1_665
O2 Ta1 Cs1 131.9(2) 3_565 1_665
O2 Ta1 Cs1 75.9(4) . 1_665
O1 Ta1 Cs1 44.09(15) 2_665 1_665
O1 Ta1 Cs1 96.3(3) 3_565 1_665
O1 Ta1 Cs1 44.09(15) . 1_665
O2 Ta1 Cs1 75.9(4) 2_665 1_565
O2 Ta1 Cs1 131.9(2) 3_565 1_565
O2 Ta1 Cs1 131.9(2) . 1_565
O1 Ta1 Cs1 44.09(15) 2_665 1_565
O1 Ta1 Cs1 44.09(15) 3_565 1_565
O1 Ta1 Cs1 96.3(3) . 1_565
Cs1 Ta1 Cs1 75.639(19) 1_665 1_565
O2 Ta1 Cs1 131.9(2) 2_665 .
O2 Ta1 Cs1 75.9(4) 3_565 .
O2 Ta1 Cs1 131.9(2) . .
O1 Ta1 Cs1 96.3(3) 2_665 .
O1 Ta1 Cs1 44.09(15) 3_565 .
O1 Ta1 Cs1 44.09(15) . .
Cs1 Ta1 Cs1 75.639(19) 1_665 .
Cs1 Ta1 Cs1 75.639(19) 1_565 .
O2 Ta2 O2 180.0(6) 9_655 3_675
O2 Ta2 O2 89.1(5) 9_655 8_565
O2 Ta2 O2 90.9(5) 3_675 8_565
O2 Ta2 O2 90.9(5) 9_655 2_765
O2 Ta2 O2 89.1(5) 3_675 2_765
O2 Ta2 O2 180.000(1) 8_565 2_765
O2 Ta2 O2 90.9(5) 9_655 .
O2 Ta2 O2 89.1(5) 3_675 .
O2 Ta2 O2 90.9(5) 8_565 .
O2 Ta2 O2 89.1(5) 2_765 .
O2 Ta2 O2 89.1(5) 9_655 7_775
O2 Ta2 O2 90.9(5) 3_675 7_775
O2 Ta2 O2 89.1(5) 8_565 7_775
O2 Ta2 O2 90.9(5) 2_765 7_775
O2 Ta2 O2 180.0(3) . 7_775
O1 Se1 O1 101.4(5) 3_665 2_655
O1 Se1 O1 101.4(5) 3_665 .
O1 Se1 O1 101.4(5) 2_655 .
O1 Se1 Cs1 50.9(2) 3_665 1_665
O1 Se1 Cs1 113.9(4) 2_655 1_665
O1 Se1 Cs1 50.9(2) . 1_665
O1 Se1 Cs1 50.9(2) 3_665 1_655
O1 Se1 Cs1 50.9(2) 2_655 1_655
O1 Se1 Cs1 113.9(4) . 1_655
Cs1 Se1 Cs1 84.03(6) 1_665 1_655
O1 Se1 Cs1 113.9(4) 3_665 .
O1 Se1 Cs1 50.9(2) 2_655 .
O1 Se1 Cs1 50.9(2) . .
Cs1 Se1 Cs1 84.03(6) 1_665 .
Cs1 Se1 Cs1 84.03(6) 1_655 .
Se1 O1 Ta1 114.6(6) . .
Se1 O1 Cs1 105.5(3) . 1_665
Ta1 O1 Cs1 109.5(3) . 1_665
Se1 O1 Cs1 105.5(3) . .
Ta1 O1 Cs1 109.5(3) . .
Cs1 O1 Cs1 112.4(4) 1_665 .
Ta1 O2 Ta2 175.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1 3.319(7) 7_666
Cs1 O1 3.319(7) 1_445
Cs1 O1 3.319(7) 9_556
Cs1 O1 3.319(7) 3
Cs1 O1 3.319(7) 8_556
Cs1 O1 3.319(7) 2
Cs1 O1 3.319(7) 7_556
Cs1 O1 3.319(7) .
Cs1 O1 3.319(7) 9_546
Cs1 O1 3.319(7) 8_456
Cs1 O1 3.319(7) 3_565
Cs1 O1 3.319(7) 2_655
Ta1 O2 1.864(10) 2_665
Ta1 O2 1.864(10) 3_565
Ta1 O2 1.864(10) .
Ta1 O1 2.123(12) 2_665
Ta1 O1 2.123(12) 3_565
Ta1 O1 2.123(12) .
Ta1 Cs1 4.4973(9) 1_665
Ta1 Cs1 4.4973(9) 1_565
Ta2 O2 1.959(10) 9_655
Ta2 O2 1.959(10) 3_675
Ta2 O2 1.959(10) 8_565
Ta2 O2 1.959(10) 2_765
Ta2 O2 1.959(10) .
Ta2 O2 1.959(10) 7_775
Se1 O1 1.712(12) 3_665
Se1 O1 1.712(12) 2_655
Se1 O1 1.712(12) .
Se1 Cs1 4.120(2) 1_665
Se1 Cs1 4.120(2) 1_655
O1 Cs1 3.319(7) 1_665
