V~2~O~2~F~4~(H~2~O)~2~·H~2~O: a new V^4+^ layer structure related to VOF~3~
Black, Cameron; Lightfoot, Philip; Acta Crystallographica Section C 72 (2016) 80–83; doi:10.1107/S2053229615024122

data_2020332
_publ_section_title
;
 V~2~O~2~F~4~(H~2~O)~2~&#x00B7;H~2~O: a new V^4+^ layer structure related
 to VOF~3~
;
_journal_coeditor_code           FN3211
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              80
_journal_page_last               83
_journal_paper_doi               10.1107/S2053229615024122
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'V2 O2 F4 (H2 O)2, H2 O'
_chemical_formula_sum            'F4 H6 O5 V2'
_chemical_formula_weight         263.93
_chemical_name_systematic
;
Diaquatetra-\m-fluorido-dioxidodivanadium(IV) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.453(8)
_cell_length_b                   4.8879(19)
_cell_length_c                   9.663(5)
_cell_measurement_reflns_used    1673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      3.5
_cell_volume                     664.5(6)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       dtprofit.ref
_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  0.1149
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.90
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2
_diffrn_standards_number         1080
_exptl_absorpt_coefficient_mu    2.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0095P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                585
_reflns_number_total             750
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fn3211sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020332.cif.

 Adding full bibliography for 2020332.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2020332
_cod_database_fobs_code          2020332