Redetermination of the crystal structure of NbF~4~
Bandemehr, Jascha; Conrad, Matthias; Kraus, Florian; Acta Crystallographica Section E 72 (2016) 1211–1213; doi:10.1107/S2056989016012081

data_2241796
_publ_section_title
;
 Redetermination of the crystal structure of NbF~4~
;
_journal_coeditor_code           WM5309
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1211
_journal_page_last               1213
_journal_paper_doi               10.1107/S2056989016012081
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Nb F4'
_chemical_formula_moiety         'Nb F4'
_chemical_formula_structural     'Nb F4'
_chemical_formula_sum            'F4 Nb'
_chemical_formula_weight         168.91
_chemical_name_systematic
;
Niobium(IV) tetrafluoride
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
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_cell_length_c                   8.1351(19)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      5.01
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_reflns_av_R_equivalents  0.0574
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         5.012
_exptl_absorpt_coefficient_mu    4.320
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED32</i> and <i>X-SHAPE</i>; Stoe & Cie, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.009
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_refine_diff_density_min         -0.580
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                167
_reflns_number_total             167
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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