Potassium yttrium hexaniobium octadecachloride, KYNb~6~Cl~18~
Duraisamy, Thirumalai; Lachgar, Abdessadek; Acta Crystallographica Section C 59 (2003) i27–i28; doi:10.1107/S0108270103003731

data_2013240
_publ_section_title
;
 Potassium yttrium hexaniobium octadecachloride, KYNb~6~Cl~18~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270103003731
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K Y Nb6 Cl18'
_chemical_formula_moiety         'Cl18 Nb6, K1, Y1'
_chemical_formula_structural     'K Y Nb6 Cl18'
_chemical_formula_sum            'Cl18 K Nb6 Y'
_chemical_formula_weight         1323.57
_chemical_name_common            'Niobium chloride'
_chemical_name_systematic
;
Potassium yttrium hexaniobium octadecachloride
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL 6.12 (Bruker, 1999)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2527(6)
_cell_length_b                   9.2527(6)
_cell_length_c                   25.410(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      2.67
_cell_volume                     1884.0(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1803
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated cuboctahedron'
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0137P)^2^+0.4236P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                1045
_reflns_number_total             1342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Cl18 K1 Nb6 Y1'
_cod_database_code               2013240
_cod_database_fobs_code          2013240