New Selenites: Syntheses, Structures, and Characterization of Centrosymmetric Al2(Se2O5)3and Ga2(Se2O5)3and Non-centrosymmetric In2(Se2O5)3
Ok, Kang Min; Halasyamani, P. Shiv; Chemistry of Materials 14 (2002) 2360–; doi:10.1021/cm011694t

data_4001639
_publ_section_title
;
 New Selenites:&#x00A0; Syntheses, Structures, and Characterization of
 Centrosymmetric Al2(Se2O5)3and Ga2(Se2O5)3and Non-centrosymmetric
 In2(Se2O5)3
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2360
_journal_paper_doi               10.1021/cm011694t
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'In2 O15 Se6'
_chemical_formula_weight         943.4
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1463(5)
_cell_length_b                   13.3210(6)
_cell_length_c                   9.7149(4)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1390.15(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8593
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    19.108
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_density_diffrn    4.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881''
_refine_ls_abs_structure_Flack   0.465(17)
_refine_ls_extinction_coef       0.00004(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   0.902
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.239
_refine_ls_shift/su_mean         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+34.6141P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                4063
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm011694t.cif
_cod_data_source_block
;
;
_cod_database_code               4001639
_exptl_absorpt_factor_mur        4.777