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#$Date: 2016-07-30 04:26:40 +0300 (Sat, 30 Jul 2016) $
#$Revision: 184736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/17/2241796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241796
loop_
_publ_author_name
'Bandemehr, Jascha'
'Conrad, Matthias'
'Kraus, Florian'
_publ_section_title
;
 Redetermination of the crystal structure of NbF₄
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0876(5)
_cell_length_b                   4.0876(5)
_cell_length_c                   8.1351(19)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.18
_cell_measurement_theta_min      5.01
_cell_volume                     135.93(4)
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1392
_diffrn_reflns_theta_max         42.135
_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
;
(X-RED32 and X-SHAPE; 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
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.580
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            wm5309sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        135.93(5)
_cod_database_code               2241796
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Nb Nb 0.0000 0.0000 0.0000 0.00798(9) Uani d 1
F F1 0.0000 0.5000 0.0000 0.0167(3) Uani d 1
F F2 0.0000 0.0000 0.2277(2) 0.0209(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0090
0 0 -1 0.0090
1 0 0 0.0350
-1 0 0 0.0350
0 1 0 0.0600
0 -1 0 0.0600
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F2 Nb F2 17 . 180.0
F2 Nb F1 17 . 90.0
F2 Nb F1 . . 90.0
F2 Nb F1 17 1_545 90.0
F2 Nb F1 . 1_545 90.0
F1 Nb F1 . 1_545 180.0
F2 Nb F1 17 3 90.0
F2 Nb F1 . 3 90.0
F1 Nb F1 . 3 90.0
F1 Nb F1 1_545 3 90.0
F2 Nb F1 17 3_655 90.0
F2 Nb F1 . 3_655 90.0
F1 Nb F1 . 3_655 90.0
F1 Nb F1 1_545 3_655 90.0
F1 Nb F1 3 3_655 180.0
Nb F1 Nb 1_565 . 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nb F2 17 1.8524(19)
Nb F2 . 1.8524(19)
Nb F1 . 2.0438(3)
Nb F1 1_545 2.0438(3)
Nb F1 3 2.0438(3)
Nb F1 3_655 2.0438(3)
F1 Nb 1_565 2.0438(3)

_cod_database_fobs_code 2241796
