A Vanadium (VO2+) Metal-Organic Framework: Selective Vapor Adsorption, Magnetic Properties, and Use as a Precursor for a Polyoxovanadate
Prakash Kanoo; Ashta Chandra Ghosh; Tapas Kumar Maji; Inorganic Chemistry 50 (2011) 5145–5152; doi:10.1021/ic200463k

data_4325266
_publ_section_title
;
 A Vanadium (VO2+) Metal-Organic Framework: Selective Vapor Adsorption,
 Magnetic Properties, and Use as a Precursor for a Polyoxovanadate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5145
_journal_page_last               5152
_journal_paper_doi               10.1021/ic200463k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H24 N6 O50 P V14'
_chemical_formula_weight         1796.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 110.247(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.206(4)
_cell_length_b                   20.886(4)
_cell_length_c                   13.397(3)
_cell_measurement_reflns_used    20434
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      1.5
_cell_volume                     5042.0(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1078
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20434
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_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.853263
_exptl_absorpt_correction_T_min  0.563075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_description       block
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.0021(2)
_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   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1082P)^2^+10.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                1931
_reflns_number_total             2681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200463k_si_002_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5042.0(17)
_cod_database_code               4325266