Synthesis of Complex Polymeric Telluridoindates from KInTe2
Johanna Heine; Silke Santner; Stefanie Dehnen; Inorganic Chemistry 52 (2013) 4424–4430; doi:10.1021/ic302613g

data_4334472
_publ_section_title
;
 Synthesis of Complex Polymeric Telluridoindates from KInTe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4424
_journal_page_last               4430
_journal_paper_doi               10.1021/ic302613g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C19 H40 In K N3 O6 Te3'
_chemical_formula_weight         943.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.254(3)
_cell_length_b                   26.260(5)
_cell_length_c                   8.0687(16)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      4.64
_cell_volume                     3165.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w-scan
_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  0.2268
_diffrn_reflns_av_sigmaI/netI    0.2307
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19559
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>X-AREA</i>; Stoe & Cie, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       needle
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.0949
_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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                2948
_reflns_number_total             6572
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302613g_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        3165.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4334472