A hybrid vanadium fluoride with structurally isolated S = 1 kagome layers.
Aidoudi, Farida H.; Downie, Lewis J.; Morris, Russell E.; A de Vries, Mark; Lightfoot, Philip; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6304–6307; doi:10.1039/c4dt00452c

data_7030027
_publ_section_title
;
 A hybrid vanadium fluoride with structurally isolated S = 1 kagome
 layers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6304
_journal_page_last               6307
_journal_paper_doi               10.1039/c4dt00452c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'F12 V3, C2 H8 N, 2(H4 N)'
_chemical_formula_sum            'C2 H16 F12 N3 V3'
_chemical_formula_weight         463.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 94.550(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.932(5)
_cell_length_b                   12.876(8)
_cell_length_c                   7.444(5)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.300
_cell_measurement_theta_min      6.901
_cell_volume                     662.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111) Crystal'
_diffrn_radiation_source         '11.3.1 ALS. LBNL.CA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.2800
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9941
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.909
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                1871
_reflns_number_total             2218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00452c2.cif
_cod_data_source_block           DE-VF
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7030027