Disordering of the [NbOF~5~]^2{-^} complex anions in bis(glycinium) pentafluoridooxidoniobate(V) and bis(β-alaninium) pentafluoridooxidoniobate(V) dihydrate
Gerasimenko, A. V.; Pushilin, M. A.; Davidovich, R. L.; Acta Crystallographica Section C 64 (2008) m358–m361; doi:10.1107/S0108270108026413

data_2016841
_publ_section_title
;
 Disordering of the [NbOF~5~]^2{-^} complex anions in bis(glycinium)
 pentafluoridooxidoniobate(V) and bis(\b-alaninium)
 pentafluoridooxidoniobate(V) dihydrate
;
_journal_coeditor_code           SF3082
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m358
_journal_page_last               m361
_journal_paper_doi               10.1107/S0108270108026413
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C3 H8 N O2)2 [Nb O F5] , 2H2 O'
_chemical_formula_moiety         '2(C3 H8 N O2 +), F5 Nb O 2-, 2(H2 O)'
_chemical_formula_sum            'C6 H20 F5 N2 Nb O7'
_chemical_formula_weight         420.15
_chemical_name_common
'bis(\b-alaninium) pentafluoridooxidoniobate(V)dihydrate'
_chemical_name_systematic
;
bis(\b-alaninium) pentafluoridooxidoniobate(V) dihydrate
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                74.609(2)
_cell_angle_beta                 86.223(2)
_cell_angle_gamma                74.016(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9552(8)
_cell_length_b                   7.2092(8)
_cell_length_c                   8.0205(9)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      3.684
_cell_measurement_theta_min      31.014
_cell_volume                     372.74(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4033
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.38
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.1346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2114
_reflns_number_total             2215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3082.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016841
_cod_database_fobs_code          2016841