Aqua(ethylenediamine-<i>N</i>,<i>N</i>'-diacetato-<i>O</i>,<i>O</i>')oxovanadium(IV)
Kan Kanamori; Kazuhito Ino; Ken-Ichi Okamoto; Acta Crystallographica Section C 53 (1997) 672–673; doi:10.1107/S0108270197000231

data_2006241
_publ_contact_author
;
  KAN KANAMORI
  Department of Chemistry,
  Faculty of Science,
  Toyama University,
  Gofuku 3190, Toyama 930, Japan
;
_publ_section_title
Aqua(ethylenediamine-<i>N</i>,<i>N</i>'-diacetato-<i>O</i>,<i>O</i>')oxovanadium(IV)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               673
_journal_paper_doi               10.1107/S0108270197000231
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[V O (C6 H10 N2 O4)(H2 O)]'
_chemical_formula_sum            'C6 H12 N2 O6 V'
_chemical_formula_weight         259.11
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.576(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.307(2)
_cell_length_b                   6.7435(9)
_cell_length_c                   10.102(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     496.96(17)
_computing_cell_refinement       'CAD-4 Software'
_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
_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  2.11
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1582
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        -2.60
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mwthews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.417
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0309
_refine_ls_shift/esd_max         0.0030
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0450
_reflns_number_observed          1380
_reflns_number_total             1498
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            oa1014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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) +
0.00090|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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        496.90(10)
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C6 H12 N2 O6 V '
_cod_database_code               2006241