#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006241
loop_
_publ_author_name
'Kan Kanamori'
'Kazuhito Ino'
'Ken-Ichi Okamoto'
_publ_contact_author
;
  KAN KANAMORI
  Department of Chemistry,
  Faculty of Science,
  Toyama University,
  Gofuku 3190, Toyama 930, Japan
;
_publ_section_title
Aqua(ethylenediamine-N,N'-diacetato-O,O')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       ω/2θ
_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/[σ²(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
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   +x,   -y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
V .8000 .51001(4) .1000 .01610(9) Uani d . S 1.00
O1 .6246(3) .4413(3) -.1122(2) .0207(4) Uani d . . 1.00
O2 .3347(3) .4424(5) -.2885(3) .0372(6) Uani d . . 1.00
O3 .9774(3) .6643(3) .2820(2) .0252(4) Uani d . . 1.00
O4 1.1678(5) .9167(5) .3882(3) .0559(8) Uani d . . 1.00
O5 1.0042(3) .4153(3) .0557(2) .0251(4) Uani d . . 1.00
O6 .7815(3) .3280(3) .1933(2) .0289(4) Uani d . . 1.00
N1 .5750(3) .6792(3) .0767(2) .0234(5) Uani d . . 1.00
N2 .8416(3) .8062(3) .0019(2) .0231(5) Uani d . . 1.00
C1 .4571(5) .4895(4) -.1606(4) .0230(7) Uani d . . 1.00
C2 .4081(4) .5982(5) -.0529(3) .0314(7) Uani d . . 1.00
C3 .6002(5) .8929(5) .0617(4) .0324(7) Uani d . . 1.00
C4 .6722(4) .9231(4) -.0486(3) .0297(6) Uani d . . 1.00
C5 1.0066(4) .9038(5) .1188(4) .0304(7) Uani d . . 1.00
C6 1.0575(4) .8288(4) .2759(3) .0296(6) Uani d . . 1.00
H1 .5633 .6606 .1649 .0281 Uiso calc . . 1.00
H2 .8590 .7779 -.0825 .0277 Uiso calc . . 1.00
H3 .3496 .5087 -.0168 .0377 Uiso calc . . 1.00
H4 .3269 .7042 -.1050 .0377 Uiso calc . . 1.00
H5 .4860 .9591 .0261 .0388 Uiso calc . . 1.00
H6 .6853 .9454 .1572 .0388 Uiso calc . . 1.00
H7 .6979 1.0596 -.0524 .0356 Uiso calc . . 1.00
H8 .5832 .8800 -.1459 .0356 Uiso calc . . 1.00
H9 1.1059 .8787 .0993 .0365 Uiso calc . . 1.00
H10 .9850 1.0425 .1150 .0365 Uiso calc . . 1.00
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V 0.300 0.529
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 V O3 1_555 1_555 1_555 161.10(9) yes
O1 V O5 1_555 1_555 1_555 87.02(8) yes
O1 V O6 1_555 1_555 1_555 103.30(10) yes
O1 V N1 1_555 1_555 1_555 81.48(8) yes
O1 V N2 1_555 1_555 1_555 85.54(8) no
O3 V O5 1_555 1_555 1_555 92.28(9) yes
O3 V O6 1_555 1_555 1_555 95.40(10) yes
O3 V N1 1_555 1_555 1_555 92.58(9) no
O3 V N2 1_555 1_555 1_555 75.65(8) yes
O5 V O6 1_555 1_555 1_555 102.20(10) yes
O5 V N1 1_555 1_555 1_555 157.93(9) yes
O5 V N2 1_555 1_555 1_555 82.40(8) yes
O6 V N1 1_555 1_555 1_555 98.70(10) yes
O6 V N2 1_555 1_555 1_555 170.15(10) yes
N1 V N2 1_555 1_555 1_555 77.99(8) yes
V O1 C1 1_555 1_555 1_555 117.1(2) no
V O3 C6 1_555 1_555 1_555 124.2(2) no
V N1 C2 1_555 1_555 1_555 107.8(2) no
V N1 C3 1_555 1_555 1_555 112.3(2) no
V N1 H1 1_555 1_555 1_555 107.9(2) no
C2 N1 C3 1_555 1_555 1_555 112.8(2) no
C2 N1 H1 1_555 1_555 1_555 107.9(2) no
C3 N1 H1 1_555 1_555 1_555 107.9(2) no
V N2 C4 1_555 1_555 1_555 107.1(2) no
V N2 C5 1_555 1_555 1_555 108.3(2) no
V N2 H2 1_555 1_555 1_555 109.1(2) no
C4 N2 C5 1_555 1_555 1_555 114.1(2) no
C4 N2 H2 1_555 1_555 1_555 109.1(2) no
C5 N2 H2 1_555 1_555 1_555 109.1(2) no
O1 C1 O2 1_555 1_555 1_555 122.1(3) no
O1 C1 C2 1_555 1_555 1_555 117.7(3) no
O2 C1 C2 1_555 1_555 1_555 120.1(3) no
N1 C2 C1 1_555 1_555 1_555 110.6(2) no
N1 C2 H3 1_555 1_555 1_555 109.2(2) no
N1 C2 H4 1_555 1_555 1_555 109.2(3) no
C1 C2 H3 1_555 1_555 1_555 109.2(3) no
C1 C2 H4 1_555 1_555 1_555 109.2(3) no
H3 C2 H4 1_555 1_555 1_555 109.4(3) no
N1 C3 C4 1_555 1_555 1_555 109.4(2) no
N1 C3 H5 1_555 1_555 1_555 109.5(3) no
N1 C3 H6 1_555 1_555 1_555 109.5(3) no
C4 C3 H5 1_555 1_555 1_555 109.5(3) no
C4 C3 H6 1_555 1_555 1_555 109.5(3) no
H5 C3 H6 1_555 1_555 1_555 109.5(3) no
N2 C4 C3 1_555 1_555 1_555 108.8(2) no
N2 C4 H7 1_555 1_555 1_555 109.7(3) no
N2 C4 H8 1_555 1_555 1_555 109.7(2) no
C3 C4 H7 1_555 1_555 1_555 109.6(3) no
C3 C4 H8 1_555 1_555 1_555 109.6(3) no
H7 C4 H8 1_555 1_555 1_555 109.5(3) no
N2 C5 C6 1_555 1_555 1_555 112.1(2) no
N2 C5 H9 1_555 1_555 1_555 108.8(3) no
N2 C5 H10 1_555 1_555 1_555 108.8(3) no
C6 C5 H9 1_555 1_555 1_555 108.8(3) no
C6 C5 H10 1_555 1_555 1_555 108.8(3) no
H9 C5 H10 1_555 1_555 1_555 109.5(3) no
O3 C6 O4 1_555 1_555 1_555 122.8(3) no
O3 C6 C5 1_555 1_555 1_555 115.9(2) no
O4 C6 C5 1_555 1_555 1_555 121.3(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V O1 1_555 1_555 1.986(2) yes
V O3 1_555 1_555 2.011(2) yes
V O5 1_555 1_555 2.053(2) yes
V O6 1_555 1_555 1.599(2) yes
V N1 1_555 1_555 2.104(2) yes
V N2 1_555 1_555 2.328(2) yes
O1 C1 1_555 1_555 1.277(4) no
O2 C1 1_555 1_555 1.244(4) no
O3 C6 1_555 1_555 1.310(3) no
O4 C6 1_555 1_555 1.218(4) no
N1 C2 1_555 1_555 1.482(4) no
N1 C3 1_555 1_555 1.475(4) no
N2 C4 1_555 1_555 1.474(4) no
N2 C5 1_555 1_555 1.469(4) no
C1 C2 1_555 1_555 1.520(4) no
C3 C4 1_555 1_555 1.510(4) no
C5 C6 1_555 1_555 1.520(4) no
