Nickel Vanadate Nanotubes: Synthesis and Crystal Structure of [Ni(C8H22N4)](VO3)2.3H2O
Junghwan Do; Allan J. Jacobson; Inorganic Chemistry 40 (2001) 2468–2469; doi:10.1021/ic010078w

data_4319704
_publ_section_title
;
 Nickel Vanadate Nanotubes: Synthesis and Crystal Structure of
 [Ni(C8H22N4)](VO3)2.3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2468
_journal_page_last               2469
_journal_paper_doi               10.1021/ic010078w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
 (C8 H22 N4 Ni 2+), (V2 O6 2-), H6 O3
;
_chemical_formula_structural
;
 (Ni(C8 H22 N4)) (V O3)2 3(H2O)
;
_chemical_formula_sum            'C8 H28 N4 Ni O9 V2'
_chemical_formula_weight         484.93
_chemical_name_common
;
 N, N'-bis(3-aminopropyl)ethylenediaminenickel vanadate
;
_chemical_name_systematic
;
 N, N'-bis(3-aminopropyl)ethylenediaminenickel(II) divanadatetrihydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                116.2360(10)
_cell_angle_beta                 116.2360(10)
_cell_angle_gamma                116.2360(10)
_cell_formula_units_Z            3
_cell_length_a                   14.4133(6)
_cell_length_b                   14.4133(6)
_cell_length_c                   14.4133(6)
_cell_measurement_temperature    213(2)
_cell_volume                     1469.76(15)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'MS-DOS 6.22 EDITOR'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6643
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.66
_diffrn_standards_interval_count none
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.248
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+3.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1441
_refine_ls_wR_factor_obs         0.1323
_reflns_number_observed          1330
_reflns_number_total             1403
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010078w_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+3.5420P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+3.5420P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1469.75(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4319704