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_2019932
_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 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,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 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
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_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
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_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/[\s^2^(Fo^2^)+(0.0508P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                410
_reflns_number_total             422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3086sup1.cif
_cod_data_source_block           yzq495
_cod_original_cell_volume        155.7(4)
_cod_database_code               2019932
_shelx_estimated_absorpt_t_min   0.328
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_shelx_hkl_checksum              61545
_shelx_res_checksum              80177
_shelxl_version_number           20.13
_cod_database_fobs_code 2019932