A novel 1-D telluridoindate based on rare tetramer [In4Te10]4− unit with photocatalytic properties
Hu, Feilong; Zhou, Jian; Liu, Xing; Chen, Rong; Fu, Wensheng; Wei, Yuanchun; CrystEngComm 15 (2013) 1194–; doi:10.1039/c2ce26537k

data_7209089
_publ_section_title
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 A novel 1-D telluridoindate based on rare tetramer [In4Te10]4&#x2212;
 unit with photocatalytic properties
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_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1194
_journal_paper_doi               10.1039/c2ce26537k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C4 H13 In3 N3 Te5, (H3 O), (H2 O)'
_chemical_formula_sum            'C4 H18 In3 N3 O2 Te5'
_chemical_formula_weight         1122.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7709(8)
_cell_length_b                   11.2786(11)
_cell_length_c                   25.176(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2490.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7964
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    8.491
_exptl_absorpt_correction_T_max  0.6139
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00068(8)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1471
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+38.4194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                1324
_reflns_number_total             1471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26537k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Immm
_cod_original_formula_sum        'C4 H18 In3 N3 O2 Te5 '
_cod_database_code               7209089