Structure and Properties of a Novel 3D Straight-Channel Polyoxovanadate and an Unexpected Trimeric Barbiturate Obtained by Hydrothermal Reactions
Wenbin Yang; Canzhong Lu; Quanzheng Zhang; Shumei Chen; Xiaoping Zhan; Jiuhui Liu; Inorganic Chemistry 42 (2003) 7309–7314; doi:10.1021/ic034554p

data_4312417
_publ_contact_author_address
;
     Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
    P.R.China
;
_publ_contact_author_email       czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax         0086-0591-3714946
_publ_contact_author_name        'Dr. Canzhong Lu'
_publ_contact_author_phone       0086-0591-3705794
_publ_section_title
;
 Structure and Properties of a Novel 3D Straight-Channel Polyoxovanadate
 and an Unexpected Trimeric Barbiturate Obtained by Hydrothermal Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7309
_journal_page_last               7314
_journal_paper_doi               10.1021/ic034554p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'H65 Na6 O121 P3 V36'
_chemical_formula_weight         4066.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1978(15)
_cell_length_b                   22.1978(15)
_cell_length_c                   22.1978(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      4.11
_cell_volume                     10937.8(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Simens SMART CCD'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens CCD SMART'
_diffrn_measurement_method       omega-scan
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3223
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.808015
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0518P)^2^+295.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                437
_reflns_number_total             536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034554psi20030523_062437.cif
_cod_data_source_block           V18P
_cod_database_code               4312417