Aqua[<i>N</i>,<i>N</i>'-ethylenebis(salicylideneaminato-<i>N</i>,<i>O</i>)]oxovanadium(V) nitrate 0.76-hydrate
Peter Hald; Alan Hazell; Torben R. Jensen; Helle F. Jensen; Jens-Erik Jørgensen; Acta Crystallographica Section E 57 (2001) m310–m312; doi:10.1107/S1600536801009850

data_2200492
_publ_section_title
;Aqua[<i>N</i>,<i>N</i>'-ethylenebis(salicylideneaminato-<i>N</i>,<i>O</i>)]oxovanadium(V)
 nitrate 0.76-hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_page_last               m312
_journal_paper_doi               10.1107/S1600536801009850
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[VO (C16 H16 N2 O2) (H2 O)] N O3, 0.76H2 O'
_chemical_formula_moiety         'C16 H16 N2 O4 V1 1+, N1 O3 1-, 0.76H2 O1'
_chemical_formula_sum            'C16 H17.52 N3 O7.76 V'
_chemical_formula_weight         426.97
_chemical_name_common            '[V^V^O(salen)(H~2~O)](NO~3~),0.76H~2~O'
_chemical_name_systematic
;N,N'-ethylene-bis(salicylideneaminato-N,O oxovanadium(V) nitrate
 hydrate(0.76)
;
_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                74.995(2)
_cell_angle_beta                 74.022(2)
_cell_angle_gamma                85.559(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4820(10)
_cell_length_b                   9.8590(10)
_cell_length_c                   10.324(2)
_cell_measurement_reflns_used    9019
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.14
_cell_volume                     896.2(2)
_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 (Hazell, 1995)'
_computing_structure_solution
;
SIR97 (Altomare et al., 1997 ) and KRYSTAL
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .91
_diffrn_measured_fraction_theta_max .91
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12081
_diffrn_reflns_reduction_process 12081
_diffrn_reflns_theta_full        29.68
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .604
_exptl_absorpt_correction_T_max  .872
_exptl_absorpt_correction_T_min  .741
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             439.20
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .24
_refine_diff_density_max         .40(8)
_refine_diff_density_min         -.81(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .0018
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w= 1/{[\s~cs~(F^2^)+0.2+1.03F^2^]^1/2^ - |F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .040
_reflns_number_gt                4190
_reflns_number_total             4646
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na6088.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 29 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        896.1(2)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C16 H17.52 N3 O7.76 V1'
_cod_database_code               2200492