K~3~(Sc~0.875~Nb~0.125~)Nb~2~O~9~H~1.75~: a new scandium niobate with a unique cage structure
Mann, Matthew; Kolis, Joseph; VanDerveer, Don; Acta Crystallographica Section C 65 (2009) i27–i29; doi:10.1107/S0108270109009421

data_2017102
_publ_section_title
;
 K~3~(Sc~0.875~Nb~0.125~)Nb~2~O~9~H~1.75~: a new scandium niobate with
 a unique cage structure
;
_journal_coeditor_code           LG3008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i29
_journal_paper_doi               10.1107/S0108270109009421
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K3 (Sc0.875 Nb0.125) Nb2 O9 H1.75'
_chemical_formula_sum            'H1.75 K3 Nb2.13 O9 Sc0.88'
_chemical_formula_weight         499.84
_chemical_name_systematic
;
Potassium scandium niobate hydroxide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.8416(15)
_cell_length_b                   5.8416(15)
_cell_length_c                   14.604(5)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.79
_cell_volume                     431.6(2)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku AFC-8S Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3318
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.917
_exptl_absorpt_correction_T_max  0.2977
_exptl_absorpt_correction_T_min  0.2559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Tapering Hexagonal Rod'
_exptl_crystal_F_000             473
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+2.9407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                170
_reflns_number_total             178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg3008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017102
_cod_database_fobs_code          2017102