#------------------------------------------------------------------------------
#$Date: 2015-05-13 22:35:40 +0300 (Wed, 13 May 2015) $
#$Revision: 136356 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/99/2019932.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_2019932
loop_
_publ_author_name
'Yu, Zi-Qun'
'Wang, Jing-Quan'
'Huang, Ya-Xi'
'Botis, Sanda M.'
'Pan, Yuanming'
'Mi, Jin-Xiao'
_publ_section_title
;
 Polymorphism of NaVO₂F₂: a P2₁/c superstructure with
 pseudosymmetry of P2₁/m in the subcell
;
_journal_coeditor_code           YP3086
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615008530
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Na V O2 F2'
_chemical_formula_moiety         'F2 Na O2 V'
_chemical_formula_sum            'F2 Na O2 V'
_chemical_formula_weight         143.93
_chemical_name_systematic
;
Sodium vanadium dioxide difluoride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.37(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.369(5)
_cell_length_b                   3.625(2)
_cell_length_c                   7.196(6)
_cell_measurement_temperature    295(2)
_cell_volume                     155.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method
'1265 images,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 54.74 degree'
_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  0.0193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SMART; Bruker, 2001)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_description       prism
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0281
_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)+(0.0508P)²+0.0945P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                410
_reflns_number_total             422
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yp3086sup1.cif
_cod_data_source_block           yzq495
_cod_original_cell_volume        155.7(4)
_cod_database_code               2019932
_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.
;
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.720
_shelxl_version_number           20.13
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
V V1 0.36125(7) 0.2500 0.28387(7) 0.0185(2) Uani d 1
Na Na1 0.13500(18) 0.2500 0.70839(17) 0.0196(3) Uani d 1
F F1 0.1213(3) 0.2500 0.3815(3) 0.0178(4) Uani d 1
F F2 0.6398(3) 0.2500 0.2589(3) 0.0215(4) Uani d 1
O O1 0.5938(3) 0.2500 0.6430(3) 0.0159(4) Uani d 1
O O2 0.2142(4) 0.2500 0.0565(3) 0.0347(6) 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 V1 F2 . . 98.23(13)
O2 V1 O1 . 3_666 105.54(7)
F2 V1 O1 . 3_666 88.25(6)
O2 V1 O1 . 3_656 105.54(7)
F2 V1 O1 . 3_656 88.25(6)
O1 V1 O1 3_666 3_656 148.91(13)
O2 V1 F1 . . 96.91(14)
F2 V1 F1 . . 164.86(9)
O1 V1 F1 3_666 . 87.71(6)
O1 V1 F1 3_656 . 87.71(6)
O2 V1 Na1 . 3_556 79.14(10)
F2 V1 Na1 . 3_556 150.04(5)
O1 V1 Na1 3_666 3_556 121.39(7)
O1 V1 Na1 3_656 3_556 64.33(8)
F1 V1 Na1 . 3_556 34.99(5)
O2 V1 Na1 . 3_566 79.14(10)
F2 V1 Na1 . 3_566 150.04(5)
O1 V1 Na1 3_666 3_566 64.33(8)
O1 V1 Na1 3_656 3_566 121.39(7)
F1 V1 Na1 . 3_566 34.99(5)
Na1 V1 Na1 3_556 3_566 59.36(9)
O2 V1 Na1 . 3_666 102.49(10)
F2 V1 Na1 . 3_666 30.19(5)
O1 V1 Na1 3_666 3_666 58.17(7)
O1 V1 Na1 3_656 3_666 115.13(8)
F1 V1 Na1 . 3_666 144.09(6)
Na1 V1 Na1 3_556 3_666 178.37(4)
Na1 V1 Na1 3_566 3_666 120.69(9)
O2 V1 Na1 . 3_656 102.49(10)
F2 V1 Na1 . 3_656 30.19(5)
O1 V1 Na1 3_666 3_656 115.13(8)
O1 V1 Na1 3_656 3_656 58.17(7)
F1 V1 Na1 . 3_656 144.09(6)
Na1 V1 Na1 3_556 3_656 120.69(9)
Na1 V1 Na1 3_566 3_656 178.37(4)
Na1 V1 Na1 3_666 3_656 59.22(9)
F2 Na1 F2 3_666 3_656 105.81(13)
F2 Na1 F1 3_666 . 84.53(7)
F2 Na1 F1 3_656 . 84.53(7)
F2 Na1 F1 3_666 3_556 170.71(9)
F2 Na1 F1 3_656 3_556 76.62(11)
F1 Na1 F1 . 3_556 86.80(7)
F2 Na1 F1 3_666 3_566 76.62(11)
F2 Na1 F1 3_656 3_566 170.71(9)
F1 Na1 F1 . 3_566 86.80(7)
F1 Na1 F1 3_556 3_566 99.57(13)
F2 Na1 O2 3_666 1_556 89.78(7)
F2 Na1 O2 3_656 1_556 89.78(7)
F1 Na1 O2 . 1_556 170.55(9)
F1 Na1 O2 3_556 1_556 99.25(7)
F1 Na1 O2 3_566 1_556 99.25(7)
F2 Na1 Na1 3_666 3_556 128.43(9)
F2 Na1 Na1 3_656 3_556 76.95(9)
F1 Na1 Na1 . 3_556 43.98(7)
F1 Na1 Na1 3_556 3_556 42.82(6)
F1 Na1 Na1 3_566 3_556 94.45(10)
O2 Na1 Na1 1_556 3_556 141.56(7)
F2 Na1 Na1 3_666 3_566 76.95(9)
F2 Na1 Na1 3_656 3_566 128.43(9)
F1 Na1 Na1 . 3_566 43.98(7)
F1 Na1 Na1 3_556 3_566 94.45(10)
F1 Na1 Na1 3_566 3_566 42.82(6)
O2 Na1 Na1 1_556 3_566 141.56(7)
Na1 Na1 Na1 3_556 3_566 64.16(10)
F2 Na1 Na1 3_666 1_545 142.91(6)
F2 Na1 Na1 3_656 1_545 37.09(6)
F1 Na1 Na1 . 1_545 90.0
F1 Na1 Na1 3_556 1_545 40.21(6)
F1 Na1 Na1 3_566 1_545 139.79(6)
O2 Na1 Na1 1_556 1_545 90.0
Na1 Na1 Na1 3_556 1_545 57.92(5)
Na1 Na1 Na1 3_566 1_545 122.08(5)
F2 Na1 Na1 3_666 1_565 37.09(6)
F2 Na1 Na1 3_656 1_565 142.91(6)
F1 Na1 Na1 . 1_565 90.0
F1 Na1 Na1 3_556 1_565 139.79(6)
F1 Na1 Na1 3_566 1_565 40.21(6)
O2 Na1 Na1 1_556 1_565 90.0
Na1 Na1 Na1 3_556 1_565 122.08(5)
Na1 Na1 Na1 3_566 1_565 57.92(5)
Na1 Na1 Na1 1_545 1_565 180.0
F2 Na1 V1 3_666 3_556 155.59(5)
F2 Na1 V1 3_656 3_556 96.94(10)
F1 Na1 V1 . 3_556 106.68(6)
F1 Na1 V1 3_556 3_556 27.19(4)
F1 Na1 V1 3_566 3_556 82.34(11)
O2 Na1 V1 1_556 3_556 81.46(7)
Na1 Na1 V1 3_556 3_556 64.96(7)
Na1 Na1 V1 3_566 3_556 95.90(8)
Na1 Na1 V1 1_545 3_556 60.32(5)
Na1 Na1 V1 1_565 3_556 119.68(5)
F2 Na1 V1 3_666 3_566 96.94(10)
F2 Na1 V1 3_656 3_566 155.59(5)
F1 Na1 V1 . 3_566 106.68(6)
F1 Na1 V1 3_556 3_566 82.34(11)
F1 Na1 V1 3_566 3_566 27.19(4)
O2 Na1 V1 1_556 3_566 81.46(7)
Na1 Na1 V1 3_556 3_566 95.90(8)
Na1 Na1 V1 3_566 3_566 64.96(7)
Na1 Na1 V1 1_545 3_566 119.68(5)
Na1 Na1 V1 1_565 3_566 60.32(5)
V1 Na1 V1 3_556 3_566 59.36(9)
V1 F1 Na1 . . 128.74(10)
V1 F1 Na1 . 3_556 117.83(8)
Na1 F1 Na1 . 3_556 93.20(7)
V1 F1 Na1 . 3_566 117.83(8)
Na1 F1 Na1 . 3_566 93.20(7)
Na1 F1 Na1 3_556 3_566 99.57(13)
V1 F2 Na1 . 3_666 125.72(7)
V1 F2 Na1 . 3_656 125.72(7)
Na1 F2 Na1 3_666 3_656 105.82(13)
V1 O1 V1 3_666 3_656 148.91(13)
V1 O2 Na1 . 1_554 157.63(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
V1 O2 . 1.577(3)
V1 F2 . 1.844(3)
V1 O1 3_666 1.881(2)
V1 O1 3_656 1.881(2)
V1 F1 . 1.891(3)
V1 Na1 3_556 3.661(4)
V1 Na1 3_566 3.661(4)
V1 Na1 3_666 3.668(4)
V1 Na1 3_656 3.668(4)
Na1 F2 3_666 2.272(3)
Na1 F2 3_656 2.272(3)
Na1 F1 . 2.323(4)
Na1 F1 3_556 2.373(3)
Na1 F1 3_566 2.373(3)
Na1 O2 1_556 2.377(4)
Na1 Na1 3_556 3.413(4)
Na1 Na1 3_566 3.413(4)
Na1 Na1 1_545 3.625(5)
Na1 Na1 1_565 3.625(5)
Na1 V1 3_556 3.661(4)
Na1 V1 3_566 3.661(4)
F1 Na1 3_556 2.373(3)
F1 Na1 3_566 2.373(3)
F2 Na1 3_666 2.272(3)
F2 Na1 3_656 2.272(3)
O1 V1 3_666 1.881(2)
O1 V1 3_656 1.881(2)
O2 Na1 1_554 2.377(4)

_cod_database_fobs_code 2019932
