[Te~8~][NbOCl~4~]~2~ containing an infinite chain-like {[Te‒Te‒Te‒(Te~5~)]^2+^}~<i>n~</i> polycation
Feldmann, Claus; Freudenmann, Dominic; Acta Crystallographica Section C 68 (2012) i68–i70; doi:10.1107/S0108270112038176

data_2018695
_publ_section_title
;
 [Te~8~][NbOCl~4~]~2~ containing an infinite chain-like
 {[Te--Te--Te--(Te~5~)]^2+^}~<i>n~</i> polycation
;
_journal_coeditor_code           YP3015
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i68
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270112038176
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Te8] [Nb O Cl4]2'
_chemical_formula_moiety         'Te8 2+, 2(Cl4 Nb O -)'
_chemical_formula_sum            'Cl8 Nb2 O2 Te8'
_chemical_formula_weight         1522.22
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.85(3)
_cell_angle_beta                 82.17(3)
_cell_angle_gamma                78.84(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8670(16)
_cell_length_b                   12.049(2)
_cell_length_c                   12.481(3)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      3.0
_cell_volume                     1139.1(4)
_computing_cell_refinement       'CELL and SELECT (Stoe & Cie, 2001)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2001)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'image-plate diffraction system'
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8557
_diffrn_reflns_theta_full        15
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    11.979
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.527
_refine_ls_extinction_coef       0.00159(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2699
_reflns_number_total             4371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3015.cif
_cod_data_source_block           I
_cod_database_code               2018695
_cod_database_fobs_code          2018695