Sodium (<i>N</i>-Ethylethylenediamine-<i>N</i>,<i>N</i>',<i>N</i>'-triacetato)oxovanadium(IV) Trihydrate
Kan Kanamori; Keisuke Miyazaki; Ken-Ichi Okamoto; Acta Crystallographica Section C 53 (1997) 673–675; doi:10.1107/S0108270197000243

data_2006242
_publ_contact_author
;
  KAN KANAMORI
  Department of Chemistry,
  Faculty of Science,
  Toyama University,
  Gofuku 3190, Toyama 930, Japan
;
_publ_section_title
;Sodium
 (<i>N</i>-Ethylethylenediamine-<i>N</i>,<i>N</i>',<i>N</i>'-triacetato)oxovanadium(IV)
 Trihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              673
_journal_page_last               675
_journal_paper_doi               10.1107/S0108270197000243
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Na[V O (C10 H15 N2 O6)] , 3H2 O'
_chemical_formula_moiety         'C10 H21 N2 Na O10 V'
_chemical_formula_sum            'C10 H21 N2 Na O10 V'
_chemical_formula_weight         403.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.329(5)
_cell_length_b                   13.631(3)
_cell_length_c                   6.943(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      21.0
_cell_volume                     1607.7(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.93
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10101
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.75
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             836.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.398
_refine_ls_hydrogen_treatment    'noref and water H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0381
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0617
_reflns_number_observed          4120
_reflns_number_total             6025
_reflns_observed_criterion       >1.5\s(I)
_cod_data_source_file            oa1015.cif
_cod_data_source_block           global
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' 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) + 0.00063|Fo|^2^]'.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1607.6(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C10 H21 N2 Na O10 V '
_cod_database_code               2006242