VIIIVIV3O3(PO4)3: A Novel Vanadium Phosphate for Selective Oxidation of Light Hydrocarbons
Benser, Ernst; Glaum, Robert; Dross, Thomas; Hibst, Hartmut; Chemistry of Materials 19 (2007) 4341–; doi:10.1021/cm071036u

data_4001391
_publ_section_title
;
 VIIIVIV3O3(PO4)3:&#x00A0; A Novel Vanadium Phosphate for Selective
 Oxidation of Light Hydrocarbons
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4341
_journal_paper_doi               10.1021/cm071036u
_journal_volume                  19
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'O45 P9 V12'
_chemical_formula_sum            'O45 P9 V12'
_chemical_formula_weight         1610.01
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_audit_creation_date             2007-01-25T16:53:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2596(8)
_cell_length_b                   21.786(2)
_cell_length_c                   38.904(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6153.0(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            83949
_diffrn_reflns_theta_full        35.14
_diffrn_reflns_theta_max         35.14
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spherical
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.882
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+14.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                5986
_reflns_number_total             6836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071036usi20070416_104204.cif
_cod_data_source_block           eval
_cod_database_code               4001391