#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343181.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_4343181
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 F3 O9 Se2 Ti3'
_chemical_formula_weight         635.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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            2
_cell_length_a                   7.2420(3)
_cell_length_b                   7.2420(3)
_cell_length_c                   11.8152(7)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3552
_cell_measurement_theta_min      3.2416
_cell_volume                     536.65(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3580
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    12.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60501
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0228
_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)+(0.0209P)²+0.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                465
_reflns_number_total             510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00052_si_002.cif
_cod_data_source_block           Cs(TiOF)3(SeO3)2
_cod_original_sg_symbol_H-M      p63mc
_cod_database_code               4343181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
Cs1 Cs 0.6667 0.3333 0.06496(7) 0.0258(3) Uani 1 6 d SD
Ti1 Ti 0.16682(19) 0.3336(4) 0.25241(10) 0.0206(3) Uani 1 2 d S
Se1 Se 0.0000 0.0000 0.47247(12) 0.0109(3) Uani 1 6 d S
Se2 Se 0.3333 0.6667 0.02691(9) 0.0139(3) Uani 1 6 d S
O1 O 0.1208(4) 0.2417(8) 0.4086(4) 0.0162(12) Uani 1 2 d S
O2 O 0.2107(4) 0.4215(8) 0.0902(4) 0.0174(12) Uani 1 2 d SD
O3 O 0.0835(8) 0.5417(4) 0.2855(5) 0.0183(10) Uani 0.67 2 d SP
F1 F 0.0835(8) 0.5417(4) 0.2855(5) 0.0183(10) Uani 0.33 2 d SP
F2 F -0.1245(4) 0.1245(4) 0.2162(4) 0.0161(10) Uani 0.67 2 d SP
O4 O -0.1245(4) 0.1245(4) 0.2162(4) 0.0161(10) Uani 0.33 2 d SP
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'
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
O4 Cs1 F2 0.00(16) 1_655 1_655
O4 Cs1 O4 91.37(12) 1_655 2_665
F2 Cs1 O4 91.37(12) 1_655 2_665
O4 Cs1 F2 91.37(12) 1_655 2_665
F2 Cs1 F2 91.37(12) 1_655 2_665
O4 Cs1 F2 0.00(15) 2_665 2_665
O4 Cs1 O4 91.37(12) 1_655 3
F2 Cs1 O4 91.37(12) 1_655 3
O4 Cs1 O4 91.37(12) 2_665 3
F2 Cs1 O4 91.37(12) 2_665 3
O4 Cs1 F2 91.37(12) 1_655 3
F2 Cs1 F2 91.37(12) 1_655 3
O4 Cs1 F2 91.37(12) 2_665 3
F2 Cs1 F2 91.37(12) 2_665 3
O4 Cs1 F2 0.00(14) 3 3
O4 Cs1 O1 69.01(11) 1_655 6_654
F2 Cs1 O1 69.01(11) 1_655 6_654
O4 Cs1 O1 131.33(3) 2_665 6_654
F2 Cs1 O1 131.33(3) 2_665 6_654
O4 Cs1 O1 131.33(3) 3 6_654
F2 Cs1 O1 131.33(3) 3 6_654
O4 Cs1 O1 131.33(3) 1_655 5_554
F2 Cs1 O1 131.33(3) 1_655 5_554
O4 Cs1 O1 131.33(3) 2_665 5_554
F2 Cs1 O1 131.33(3) 2_665 5_554
O4 Cs1 O1 69.01(11) 3 5_554
F2 Cs1 O1 69.01(11) 3 5_554
O1 Cs1 O1 90.76(12) 6_654 5_554
O4 Cs1 O1 131.33(3) 1_655 4_664
F2 Cs1 O1 131.33(3) 1_655 4_664
O4 Cs1 O1 69.01(11) 2_665 4_664
F2 Cs1 O1 69.01(11) 2_665 4_664
O4 Cs1 O1 131.33(3) 3 4_664
F2 Cs1 O1 131.33(3) 3 4_664
O1 Cs1 O1 90.76(12) 6_654 4_664
O1 Cs1 O1 90.76(12) 5_554 4_664
O4 Cs1 F1 109.38(9) 1_655 6_654
F2 Cs1 F1 109.38(9) 1_655 6_654
O4 Cs1 F1 149.67(13) 2_665 6_654
F2 Cs1 F1 149.67(13) 2_665 6_654
O4 Cs1 F1 109.38(9) 3 6_654
F2 Cs1 F1 109.38(9) 3 6_654
O1 Cs1 F1 46.30(8) 6_654 6_654
O1 Cs1 F1 46.30(8) 5_554 6_654
O1 Cs1 F1 80.66(12) 4_664 6_654
O4 Cs1 O3 109.38(9) 1_655 6_654
F2 Cs1 O3 109.38(9) 1_655 6_654
O4 Cs1 O3 149.67(13) 2_665 6_654
F2 Cs1 O3 149.67(13) 2_665 6_654
O4 Cs1 O3 109.38(9) 3 6_654
F2 Cs1 O3 109.38(9) 3 6_654
O1 Cs1 O3 46.30(8) 6_654 6_654
O1 Cs1 O3 46.30(8) 5_554 6_654
O1 Cs1 O3 80.66(12) 4_664 6_654
F1 Cs1 O3 0.00(8) 6_654 6_654
O4 Cs1 F1 109.38(9) 1_655 4_664
F2 Cs1 F1 109.38(9) 1_655 4_664
O4 Cs1 F1 109.38(9) 2_665 4_664
F2 Cs1 F1 109.38(9) 2_665 4_664
O4 Cs1 F1 149.67(13) 3 4_664
F2 Cs1 F1 149.67(13) 3 4_664
O1 Cs1 F1 46.30(8) 6_654 4_664
O1 Cs1 F1 80.66(12) 5_554 4_664
O1 Cs1 F1 46.30(8) 4_664 4_664
F1 Cs1 F1 43.59(14) 6_654 4_664
O3 Cs1 F1 43.59(14) 6_654 4_664
F1 Ti1 O3 0.0(4) 2_665 2_665
F1 Ti1 O3 89.8(3) 2_665 .
O3 Ti1 O3 89.8(3) 2_665 .
F1 Ti1 F2 178.9(3) 2_665 .
O3 Ti1 F2 178.9(3) 2_665 .
O3 Ti1 F2 90.69(19) . .
F1 Ti1 O4 90.69(19) 2_665 3
O3 Ti1 O4 90.69(19) 2_665 3
O3 Ti1 O4 178.9(3) . 3
F2 Ti1 O4 88.8(3) . 3
F1 Ti1 F2 90.69(19) 2_665 3
O3 Ti1 F2 90.69(19) 2_665 3
O3 Ti1 F2 178.9(3) . 3
F2 Ti1 F2 88.8(3) . 3
O4 Ti1 F2 0.0(3) 3 3
F1 Ti1 O1 90.5(2) 2_665 .
O3 Ti1 O1 90.5(2) 2_665 .
O3 Ti1 O1 90.5(2) . .
F2 Ti1 O1 90.51(19) . .
O4 Ti1 O1 90.51(19) 3 .
F2 Ti1 O1 90.51(19) 3 .
F1 Ti1 O2 90.4(2) 2_665 .
O3 Ti1 O2 90.4(2) 2_665 .
O3 Ti1 O2 90.4(2) . .
F2 Ti1 O2 88.54(19) . .
O4 Ti1 O2 88.54(19) 3 .
F2 Ti1 O2 88.54(19) 3 .
O1 Ti1 O2 178.7(3) . .
F1 Ti1 Cs1 59.28(18) 2_665 4_665
O3 Ti1 Cs1 59.28(18) 2_665 4_665
O3 Ti1 Cs1 59.28(18) . 4_665
F2 Ti1 Cs1 121.82(16) . 4_665
O4 Ti1 Cs1 121.82(16) 3 4_665
F2 Ti1 Cs1 121.82(16) 3 4_665
O1 Ti1 Cs1 46.85(16) . 4_665
O2 Ti1 Cs1 134.47(18) . 4_665
F1 Ti1 Cs1 135.10(17) 2_665 1_455
O3 Ti1 Cs1 135.10(17) 2_665 1_455
O3 Ti1 Cs1 60.28(17) . 1_455
F2 Ti1 Cs1 44.52(13) . 1_455
O4 Ti1 Cs1 118.75(16) 3 1_455
F2 Ti1 Cs1 118.75(16) 3 1_455
O1 Ti1 Cs1 119.86(4) . 1_455
O2 Ti1 Cs1 59.91(3) . 1_455
Cs1 Ti1 Cs1 117.03(3) 4_665 1_455
O1 Se1 O1 101.7(2) 2 3
O1 Se1 O1 101.7(2) 2 .
O1 Se1 O1 101.7(2) 3 .
O2 Se2 O2 102.3(2) 3_565 2_665
O2 Se2 O2 102.3(2) 3_565 .
O2 Se2 O2 102.3(2) 2_665 .
O2 Se2 Cs1 60.41(2) 3_565 1_565
O2 Se2 Cs1 60.41(2) 2_665 1_565
O2 Se2 Cs1 147.93(17) . 1_565
O2 Se2 Cs1 60.41(2) 3_565 1_455
O2 Se2 Cs1 147.93(17) 2_665 1_455
O2 Se2 Cs1 60.41(2) . 1_455
Cs1 Se2 Cs1 118.872(7) 1_565 1_455
O2 Se2 Cs1 147.93(17) 3_565 .
O2 Se2 Cs1 60.41(2) 2_665 .
O2 Se2 Cs1 60.41(2) . .
Cs1 Se2 Cs1 118.872(7) 1_565 .
Cs1 Se2 Cs1 118.872(7) 1_455 .
Se1 O1 Ti1 133.8(3) . .
Se1 O1 Cs1 118.8(2) . 4_665
Ti1 O1 Cs1 107.4(2) . 4_665
Se2 O2 Ti1 132.0(3) . .
Se2 O2 Cs1 95.73(8) . 1_455
Ti1 O2 Cs1 92.09(8) . 1_455
Se2 O2 Cs1 95.73(8) . .
Ti1 O2 Cs1 92.09(8) . .
Cs1 O2 Cs1 160.32(15) 1_455 .
Ti1 O3 Ti1 140.3(3) 3_565 .
Ti1 O3 Cs1 93.84(18) 3_565 4_665
Ti1 O3 Cs1 93.84(18) . 4_665
Ti1 O3 Cs1 92.82(18) 3_565 1_455
Ti1 O3 Cs1 92.82(18) . 1_455
Cs1 O3 Cs1 160.29(16) 4_665 1_455
Ti1 F2 Ti1 139.4(3) . 2
Ti1 F2 Cs1 110.18(14) . 1_455
Ti1 F2 Cs1 110.18(14) 2 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O4 3.171(5) 1_655
Cs1 F2 3.171(5) 1_655
Cs1 O4 3.171(5) 2_665
Cs1 F2 3.171(5) 2_665
Cs1 O4 3.171(5) 3
Cs1 F2 3.171(5) 3
Cs1 O1 3.243(5) 6_654
Cs1 O1 3.243(5) 5_554
Cs1 O1 3.243(5) 4_664
Cs1 F1 3.655(6) 6_654
Cs1 O3 3.655(6) 6_654
Cs1 F1 3.655(6) 4_664
Ti1 F1 1.923(3) 2_665
Ti1 O3 1.923(3) 2_665
Ti1 O3 1.923(2) .
Ti1 F2 1.932(2) .
Ti1 O4 1.932(2) 3
Ti1 F2 1.932(2) 3
Ti1 O1 1.933(5) .
Ti1 O2 1.994(5) .
Ti1 Cs1 4.2426(18) 4_665
Ti1 Cs1 4.2446(8) 1_455
Se1 O1 1.693(5) 2
Se1 O1 1.693(5) 3
Se1 O1 1.693(5) .
Se2 O2 1.710(5) 3_565
Se2 O2 1.710(5) 2_665
Se2 O2 1.710(5) .
Se2 Cs1 4.2053(2) 1_565
Se2 Cs1 4.2053(2) 1_455
O1 Cs1 3.243(5) 4_665
O2 Cs1 3.6751(9) 1_455
O3 Ti1 1.923(2) 3_565
O3 Cs1 3.655(6) 4_665
O3 Cs1 3.691(6) 1_455
F2 Ti1 1.932(2) 2
F2 Cs1 3.171(5) 1_455
