Crystal structure of hexakis(4-fluorophenylethylammonium)decavanadate(V) tetrahydrate, (C8H11FN)6[V10O28] · 4H2O
Francesc Yraola; Fernando Albericio; Miriam Royo; Xavier Solans; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 45–; doi:

data_8102198
_publ_section_title
;
 Crystal structure of
 hexakis(4-fluorophenylethylammonium)decavanadate(V) tetrahydrate,
 (C8H11FN)6[V10O28] &#x00B7; 4H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              45
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'O28 V10, 6(C8 H11 F N), 4(H2 O)'
_chemical_formula_structural     '(C8H11FN)6[V10O28] &#x00B7; 4H2O'
_chemical_formula_sum            'C48 H74 F6 N6 O32 V10'
_chemical_formula_weight         1870.53
_chemical_name_systematic
;
hexaquis(4-fluorophenylethylammonium)decavanadate(V) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0000(10)
_cell_length_b                   18.7130(10)
_cell_length_c                   19.0700(10)
_cell_measurement_reflns_used    14387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.68
_cell_measurement_theta_min      1.54
_cell_volume                     3502.3(5)
_computing_cell_refinement       'AUTOMAR  [11]'
_computing_data_collection       'MARXDS [10]'
_computing_data_reduction        'MARSCALE [12]'
_computing_molecular_graphics    'ORTEP-3 for Windows [14]'
_computing_publication_material  'PLATON [15]'
_computing_structure_refinement  'SHELXL-97 [13]'
_computing_structure_solution    'SHELXS-97 [13]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'MarResearch MAR345 IP'
_diffrn_measurement_method       phi
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14387
_diffrn_reflns_theta_full        31.68
_diffrn_reflns_theta_max         31.68
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.3310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                9498
_reflns_number_total             10863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2125.cff
_cod_data_source_block           solans2007_1
_cod_original_cell_volume        3502.3(4)
_cod_original_sg_symbol_H-M      P12(1)/a1
_cod_database_code               8102198