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_4319705
_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 H26 N4 O2 Ni 2+), (Cl 2-), H6 O3
;
_chemical_formula_structural
;
 (Ni(C8 H22 N4)(H2 O)2) Cl2 3(H2O)
;
_chemical_formula_sum            'C8 H32 Cl2 N4 Ni O5'
_chemical_formula_weight         393.96
_chemical_name_common
;
 N, N'-bis(3-aminopropyl)ethylenediaminediaquonickel chloride
;
_chemical_name_systematic
;
 N, N'-bis(3-aminopropyl)ethylenediaminediaquonickel(II) dichloridetrihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL
_cell_angle_alpha                95.302(15)
_cell_angle_beta                 95.011(8)
_cell_angle_gamma                97.752(9)
_cell_formula_units_Z            2
_cell_length_a                   7.643(9)
_cell_length_b                   8.019(9)
_cell_length_c                   15.648(15)
_cell_measurement_temperature    293(2)
_cell_volume                     941.4(18)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2495
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.58
_diffrn_standards_interval_count none
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_type   'Sadabs(Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0320(22)
_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_all   1.181
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         -2.322
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+2.5766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_obs         0.0897
_reflns_number_observed          1948
_reflns_number_total             2085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010078w_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+2.5766P] 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^)+(0.0142P)^2^+2.5766P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2020-10-02
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_cell_volume        941.4(17)
_cod_original_formula_units_Z    3
_cod_database_code               4319705