Two polymorphs of aqua[<i>N</i>,<i>N</i>'-ethylenebis(salicylideneaminato-<i>N</i>,<i>O</i>)]oxovanadium(V) nitrate
Hazell, Alan; Lund, Puk; Saugbjerg, Annemette; Acta Crystallographica Section C 57 (2001) 257–259; doi:10.1107/S0108270100019132

data_2011813
_publ_section_title
;Two polymorphs of
 aqua[<i>N</i>,<i>N</i>'-ethylenebis(salicylideneaminato-<i>N</i>,<i>O</i>)]oxovanadium(V)
 nitrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               259
_journal_paper_doi               10.1107/S0108270100019132
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[V O (C16 H14 N2 O2) (H2O)] , N O3'
_chemical_formula_moiety         'C16 H16 N2 O4 V , N O3'
_chemical_formula_sum            'C16 H16 N3 O7 V'
_chemical_formula_weight         413.28
_chemical_name_systematic
;
aqua[bis(salicylidene)ethylenediaminato-O,N,N',O']oxovanadium(V) nitrate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                73.029(3)
_cell_angle_beta                 83.852(4)
_cell_angle_gamma                61.662(3)
_cell_formula_units_Z            2
_cell_length_a                   8.663(2)
_cell_length_b                   8.956(2)
_cell_length_c                   13.293(3)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.7
_cell_volume                     867.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .082
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16803
_diffrn_reflns_reduction_process 16803
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .618
_exptl_absorpt_correction_T_max  .943
_exptl_absorpt_correction_T_min  .765
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .10
_refine_diff_density_max         .49(7)
_refine_diff_density_min         -.52(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .042
_reflns_number_gt                3763
_reflns_number_total             4960
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gg1035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_original_cell_volume        867.7(3)
_cod_original_formula_sum        'C16 H16 N3 O7 V1'
_cod_database_code               2011813