Electronic Properties of a Cytosine Decavanadate: Toward a Better Understanding of Chemical and Biological Properties of Decavanadates
Nada Bošnjaković-Pavlović; Anne Spasojević-de Biré; Isabel Tomaz; Nouzha Bouhmaida; Fernando Avecilla; Ubavka B. Mioč; João Costa Pessoa; Nour Eddine Ghermani; Inorganic Chemistry 48 (2009) 9742–9753; doi:10.1021/ic9008575

data_4303372
_publ_contact_author             'Spasojevic - de Bire, Anne'
_publ_contact_author_email       anne.spasojevic@ecp.fr
_publ_section_title
;
Electronic Properties of a Cytosine Decavanadate: Toward a Better
Understanding of Chemical and Biological Properties of Decavanadates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9742
_journal_page_last               9753
_journal_paper_doi               10.1021/ic9008575
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Na3(V10O28)(C4N3OH5)3(C4N3OH6)3.10H20
_chemical_formula_sum            'C24 H54 N18 Na3 O44 V10'
_chemical_formula_weight         1877.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-11-04T15:14:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.995(1)
_cell_angle_beta                 80.110(1)
_cell_angle_gamma                70.954(1)
_cell_formula_units_Z            1
_cell_length_a                   9.8526(1)
_cell_length_b                   12.2227(1)
_cell_length_c                   13.0852(1)
_cell_measurement_temperature    210(1)
_cell_volume                     1467.23(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(1)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28757
_diffrn_reflns_theta_full        52.13
_diffrn_reflns_theta_max         52.13
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             939
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         28757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          11.25
_refine_ls_shift/su_mean         0.529
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                20587
_reflns_number_total             28757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9008575_si_002.cif
_cod_data_source_block           dv
_cod_original_cell_volume        1467.25(3)
_cod_database_code               4303372