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.
Cao, Xue-Li; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao; Inorganic chemistry 54 (2015) 3875–3882; doi:10.1021/acs.inorgchem.5b00052

data_4343181
_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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0209P)^2^+0.5020P] where P=(Fo^2^+2Fc^2^)/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