Polymorphism of NaVO~2~F~2~: a <i>P</i>2~1~/<i>c</i> superstructure with pseudosymmetry of <i>P</i>2~1~/<i>m</i> in the subcell
Yu, Zi-Qun; Wang, Jing-Quan; Huang, Ya-Xi; Botis, Sanda M.; Pan, Yuanming; Mi, Jin-Xiao; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615008530

data_2019930
_publ_section_title
;
 Polymorphism of NaVO~2~F~2~: a <i>P</i>2~1~/<i>c</i> superstructure with
 pseudosymmetry of <i>P</i>2~1~/<i>m</i> 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 O2 V, Na'
_chemical_formula_sum            'F2 Na O2 V'
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_chemical_name_systematic
;
Sodium vanadium dioxide difluoride
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_length_c                   14.387(4)
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;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
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SAINT (Bruker, 2001)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg, 2012)
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SHELXL2013 (Sheldrick, 2015)
;
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SHELXL2013 (Sheldrick, 2015)
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SHELXS2013 (Sheldrick, 2015)
;
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'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
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_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2232
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.563
_diffrn_reflns_theta_min         3.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.635
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;
(SMART; Bruker, 2001)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0412P)^2^+0.4648P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                726
_reflns_number_total             744
_reflns_threshold_expression     I>2\s(I)
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_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.740
_shelx_hkl_checksum              83270
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