Hydroflux synthesis and crystal structure of Tl~3~IO
Albrecht, Ralf; Menning, Heinrich; Doert, Thomas; Ruck, Michael; Acta Crystallographica Section E 76 (2020) 1638–1640; doi:10.1107/S2056989020012359

data_2243590
_publ_section_title
;
 Hydroflux synthesis and crystal structure of Tl~3~IO
;
_journal_coeditor_code           PK2648
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1638
_journal_page_last               1640
_journal_paper_doi               10.1107/S2056989020012359
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'Tl3 I O'
_chemical_formula_structural     'Tl3 I O'
_chemical_formula_sum            'I O Tl3'
_chemical_formula_weight         756.01
_chemical_name_systematic
;
Thallium(I) iodide oxide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.1512(3)
_cell_length_b                   7.1512(3)
_cell_length_c                   6.3639(3)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      3.20
_cell_volume                     281.85(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.987
_diffrn_reflns_theta_min         3.289
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    90.874
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.1129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.908
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.801
_refine_diff_density_min         -2.008
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                442
_reflns_number_total             480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2648sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        281.85(3)
_cod_database_code               2243590
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.201
_shelx_hkl_checksum              52297
_shelx_res_checksum              87796
_cod_database_fobs_code 2243590