New Quaternary Tellurite and Selenite: Synthesis, Structure, and Characterization of Centrosymmetric InVTe2O8 and Noncentrosymmetric InVSe2O8
Dong Woo Lee; Seung-Jin Oh; P. Shiv Halasyamani; Kang Min Ok; Inorganic Chemistry 50 (2011) 4473–4480; doi:10.1021/ic200135k

data_4325044
_publ_section_title
;
 New Quaternary Tellurite and Selenite: Synthesis, Structure, and
 Characterization of Centrosymmetric InVTe2O8 and Noncentrosymmetric
 InVSe2O8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4473
_journal_page_last               4480
_journal_paper_doi               10.1021/ic200135k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'In O8 Te2 V'
_chemical_formula_weight         548.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8967(16)
_cell_length_b                   5.1388(10)
_cell_length_c                   16.711(3)
_cell_measurement_temperature    200.0(2)
_cell_volume                     676.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    13.254
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    5.391
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.923
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.597
_refine_ls_extinction_coef       0.0015(3)
_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   1.304
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+26.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1113
_reflns_number_total             1178
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic200135k_si_002_1.cif
_cod_data_source_block           InVTe2O8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4325044