An ionothermally prepared S = 1/2 vanadium oxyfluoride kagome lattice.
Aidoudi, Farida H.; Aldous, David W.; Goff, Richard J.; Slawin, Alexandra M. Z.; Attfield, J. Paul; Morris, Russell E.; Lightfoot, Philip; Nature chemistry 3 (2011) 801–806; doi:10.1038/nchem.1129

data_1507979
_publ_contact_author             'Russell Morris'
_publ_section_title
;
 An ionothermally prepared S&#x00A0;=&#x00A0;1/2 vanadium oxyfluoride
 kagome lattice.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              801
_journal_page_last               806
_journal_paper_doi               10.1038/nchem.1129
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'F18 O6 V7, H14 C7 N, 2(H4 N)'
_chemical_formula_sum            'C7 H22 F18 N3 O6 V7'
_chemical_formula_weight         942.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.354(4)
_cell_length_b                   7.354(4)
_cell_length_c                   43.220(5)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.8
_cell_volume                     2024.2(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc13 (Rigaku,2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku,2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc13 (Rigaku,2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            6879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         517
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+43.7194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                444
_reflns_number_total             517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1129-s2.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1507979